A0A089N0V0_HUMAN Loading...

MHC class I antigen

Involved in the presentation of foreign antigens to the immune system.

AlphaFold DB , UniProt , Accession A0A089N0V0, Species HUMAN (Homo sapiens, Human), Gene HLA-C, Length 273 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.9Very high98.2Very high92 Ų9236.7 Ų36.764%0.64320%0.202SC*.  0155.60-58.50000107.6L102S1-L102 VanDerWaalsContact CA-O 3.27Å; S1-L102 WeakPolarHBondContact CA-O 3.48Å; S1-L102 VanDerWaalsContact CB-O 3.26Å; S1-L102 WeakPolarHBondContact CB-O 3.42Å
2H97.9Very high98.2Very high49 Ų4935 Ų3523%0.22719%0.194CC..EExtended strand (participates in β ladder)trans-140.5158.2-179.2-66.8-76.5000110.6D28 D101 L102 L167 L171 L178H2-D28 WeakPolarHBondContact CA-OD1 3.43Å; H2-D28 IonicContact CE1-OD2 3Å; H2-D28 IonicContact CG-OD2 2.76Å; H2-D28 IonicContact ND1-OD1 2.65Å; H2-D28 IonicContact ND1-OD2 3.15Å; H2-D28 PolarHBondContact ND1-OD2 3.3Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.21Å; H2-L102 PolarHBondContact N-O 2.78Å; H2-L102 VanDerWaalsContact N-O 3.1Å; H2-L102 PolarHBondContact O-N 2.94Å; H2-L167 HydrophobicContact CB-CD1 4.41Å; H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.93Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.45Å; H2-L178 PolarHBondContact CE1-O 3.19Å
3S98.4Very high98.1Very high25 Ų2538 Ų3818%0.17520%0.201CC..EExtended strand (participates in β ladder)trans-132.6150.9178.765.30000111.5V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.4Å; S3-D28 PolarHBondContact N-OD1 3.11Å; S3-D28 PolarHBondContact O-N 2.89Å; S3-D28 PolarHBondContact OG-OD1 3.06Å; S3-C100 WeakPolarHBondContact CA-O 3.18Å; S3-D101 WeakPolarHBondContact CB-OD1 3.3Å
4M98.8Very high97.8Very high0 Ų039.2 Ų39.20%021%0.212CC..EExtended strand (participates in β ladder)trans-125.7124.9166.3-176.3172.362.300108.1Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.36Å; M4-Y6 HydrophobicContact CG-CE2 4.24Å; M4-Y6 HydrophobicContact SD-CE2 4.19Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.44Å; M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; M4-C100 PolarHBondContact N-O 3Å; M4-C100 PolarHBondContact O-N 2.89Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.31Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.44Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.99Å; M4-L167 HydrophobicContact CB-CG 4.23Å; M4-L167 HydrophobicContact CE-CB 4.33Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.61Å
5R98.8Very high97.5Very high46 Ų4642.5 Ų42.517%0.17426%0.259CS..EExtended strand (participates in β ladder)trans-131.8139.6-177.3-57.4-62-179.679.16110.8F7 G25 Y26 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.34Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.83Å; R5-F7 HydrophobicContact CG-CZ 4.41Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; R5-Y26 PolarHBondContact N-O 3.1Å; R5-Y26 PolarHBondContact O-N 2.96Å; R5-Y98 WeakPolarHBondContact CA-O 3.39Å; R5-D101 IonicContact CZ-OD1 3.78Å; R5-D101 IonicContact NE-OD1 3.35Å; R5-D101 PolarHBondContact NE-OD1 2.92Å; R5-D101 IonicContact NH2-OD1 2.97Å; R5-D101 PolarHBondContact NH2-OD1 3.2Å; R5-D101 IonicContact NH2-OD2 3.6Å; R5-D101 PolarHBondContact NH2-OD2 3.28Å; R5-Y112 VanDerWaalsContact NH2-CZ 3.26Å; R5-Y112 PolarHBondContact NH2-OH 3.06Å
6Y98.8Very high97.3Very high8 Ų852.8 Ų52.83%0.03129%0.292CS..EExtended strand (participates in β ladder)trans-110.9138.5165.9-69.6-94.6000108.9M4 A24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.36Å; M4-Y6 HydrophobicContact CG-CE2 4.24Å; M4-Y6 HydrophobicContact SD-CE2 4.19Å; Y6-A24 CarbonylContact C-O 3.57Å; Y6-A24 WeakPolarHBondContact CA-O 3.49Å; Y6-F32 HydrophobicContact CE1-CZ 4.09Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; Y6-V33 HydrophobicContact CE1-CG1 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.41Å; Y6-Y98 HydrophobicContact CD2-CD2 4.23Å; Y6-Y98 AromaticContact CD2-CE2 3.47Å; Y6-Y98 HydrophobicContact CD2-CE2 3.47Å; Y6-Y98 VanDerWaalsContact CD2-CE2 3.47Å; Y6-Y98 AromaticContact CD2-CZ 3.84Å; Y6-Y98 HydrophobicContact CE2-CE2 4.29Å; Y6-Y98 HydrophobicContact CG-CE1 4.42Å; Y6-Y98 AromaticContact CG-CE2 3.82Å; Y6-Y98 HydrophobicContact CG-CE2 3.82Å; Y6-Y98 AromaticContact CG-CZ 3.67Å; Y6-Y98 PolarHBondContact N-O 3.4Å; Y6-Y98 PolarHBondContact O-N 3.17Å
7F98.9Very high97Very high89 Ų8953.1 Ų53.139%0.3931%0.309SS..EExtended strand (participates in β ladder)trans-123.4110.4177.8-59.5-91.5000108.6R5 S23 A24 Y26 M97R5-F7 HydrophobicContact CB-CD2 4.34Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.83Å; R5-F7 HydrophobicContact CG-CZ 4.41Å; F7-S23 WeakPolarHBondContact O-CA 3.34Å; F7-A24 PolarHBondContact N-O 3.15Å; F7-A24 PolarHBondContact O-N 3.35Å; F7-Y26 AromaticContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; F7-M97 HydrophobicContact CD1-CB 4.15Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.35Å; F7-M97 HydrophobicContact CE1-CG 3.43Å; F7-M97 VanDerWaalsContact CE1-CG 3.43Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 4.14Å
8D98.8Very high96.9Very high3 Ų355.2 Ų55.22%0.01632%0.315CS..EExtended strand (participates in β ladder)trans-104.8139.1178.4-70.9-3.4000109.4F21 I22 S23 Q95 W96D8-F21 HydrophobicContact CB-CE2 3.86Å; D8-F21 HydrophobicContact CB-CZ 4.06Å; D8-I22 CarbonylContact C-O 3.53Å; D8-I22 WeakPolarHBondContact CA-O 3.34Å; D8-S23 WeakPolarHBondContact OD1-CB 3.32Å; D8-S23 PolarHBondContact OD1-OG 3.01Å; D8-Q95 WeakPolarHBondContact O-CA 3.41Å; D8-W96 HydrophobicContact CB-CB 4.24Å; D8-W96 HydrophobicContact CB-CE3 4.41Å; D8-W96 PolarHBondContact N-O 2.83Å; D8-W96 PolarHBondContact O-N 3.48Å
9T98.9Very high96.9Very high40 Ų4053.6 Ų53.625%0.24531%0.308CS..EExtended strand (participates in β ladder)trans-140120.3177.5-59.40000109.8V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 3.95Å; T9-F21 WeakPolarHBondContact O-CA 3.35Å; T9-I22 PolarHBondContact N-O 2.94Å; T9-I22 PolarHBondContact O-N 2.96Å; T9-T93 HydrophobicContact CG2-CG2 4.12Å; T9-L94 WeakPolarHBondContact CA-O 3.43Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å
10A98.8Very high97Very high1 Ų155.4 Ų55.41%0.00831%0.309CS..EExtended strand (participates in β ladder)trans-113.4124.1173.700000110.3R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.57Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.48Å; A10-F21 HydrophobicContact CB-CD2 4.3Å; A10-D73 HydrophobicContact CB-CB 3.62Å; A10-L77 HydrophobicContact CB-CD1 3.95Å; A10-T93 WeakPolarHBondContact O-CA 3.11Å; A10-L94 HydrophobicContact CB-CB 4.43Å; A10-L94 PolarHBondContact N-O 3.21Å; A10-L94 PolarHBondContact O-N 2.89Å
11V98.6Very high97.1Very high51 Ų5152.9 Ų52.931%0.30930%0.295SS..EExtended strand (participates in β ladder)trans-119.9114.4-178.6-172.80000109.6T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.95Å; V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.16Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; V11-R20 PolarHBondContact N-O 3.36Å; V11-R20 PolarHBondContact O-N 2.81Å; V11-H92 WeakPolarHBondContact CA-O 3.47Å; V11-T93 HydrophobicContact CG2-CG2 4.28Å
12S98.1Very high97.3Very high16 Ų1651.1 Ų51.111%0.11228%0.278CS..  trans-69.2148.6172.873.40000110.6S91 H92S12-S91 PolarHBondContact O-OG 2.73Å; S12-H92 PolarHBondContact N-O 2.89Å; S12-H92 PolarHBondContact OG-N 3.41Å; S12-H92 PolarHBondContact OG-O 2.68Å
13R96.6Very high97.4Very high74 Ų7448.8 Ų48.828%0.27927%0.267SS..  trans-144.572.7-17950.6174.7176.3-163.3-8.2110.8G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.14Å; R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.48Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 2.78Å; R13-R16 WeakPolarHBondContact O-CA 3.35Å; R13-R16 PolarHBondContact O-N 3.31Å; R13-E18 PolarHBondContact NE-O 3.46Å; R13-E18 PolarHBondContact NH2-O 2.81Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; R13-D38 IonicContact CZ-OD1 3.49Å; R13-D38 IonicContact CZ-OD2 2.68Å; R13-D38 IonicContact NH1-OD1 3.77Å; R13-D38 IonicContact NH1-OD2 3.15Å; R13-D38 PolarHBondContact NH1-OD2 2.92Å; R13-D38 IonicContact NH2-OD1 3.69Å; R13-D38 PolarHBondContact NH2-OD1 3.06Å; R13-D38 IonicContact NH2-OD2 3.46Å; R13-D38 PolarHBondContact NH2-OD2 2.92Å
14P93.4Very high97.4Very high55 Ų5548.4 Ų48.436%0.35727%0.265SS..THydrogen-bonded Turntrans-48.5133.6-177.9-2735.4000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 3.4Å; P14-E88 WeakPolarHBondContact CB-O 3.47Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 VanDerWaalsContact CG-O 3.28Å; P14-G90 WeakPolarHBondContact CG-O 3.44Å
15G93.3Very high97.4Very high89 Ų8948.4 Ų48.492%0.91827%0.265SS*.THydrogen-bonded Turntrans75.2-0.9-176.500000116R13R13-G15 PolarHBondContact O-N 3.14Å
16R94.4Very high97.4Very high207 Ų20749.5 Ų49.578%0.78127%0.27SS*.SBendtrans-124.925.4-179.9-59.2-175.2179.6-1790.6113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.48Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 2.78Å; R13-R16 WeakPolarHBondContact O-CA 3.35Å; R13-R16 PolarHBondContact O-N 3.31Å; P14-R16 PolarHBondContact O-N 3.4Å
17G92.9Very high97.4Very high57 Ų5749.1 Ų49.159%0.58827%0.268SS*.SBendtrans94.8-161.4179.300000113.4
18E95.1Very high97.4Very high91 Ų9146.4 Ų46.443%0.42526%0.258SS..SBendtrans-74.4158.5-178.1-64.7-55.7161.800112.6R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.46Å; R13-E18 PolarHBondContact NH2-O 2.81Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; E18-R20 PolarHBondContact O-N 3.45Å; E18-R74 IonicContact OE1-CZ 3.62Å; E18-R74 VanDerWaalsContact OE1-CZ 3.28Å; E18-R74 IonicContact OE1-NE 2.69Å; E18-R74 IonicContact OE1-NH2 3.58Å; E18-R74 PolarHBondContact OE1-NH2 3.17Å; E18-R74 WeakPolarHBondContact OE2-CD 3.38Å; E18-R74 IonicContact OE2-CZ 3.39Å; E18-R74 IonicContact OE2-NE 3.64Å; E18-R74 PolarHBondContact OE2-NE 3.25Å; E18-R74 IonicContact OE2-NH2 2.72Å; E18-R74 PolarHBondContact OE2-NH2 3.38Å; E18-R78 IonicContact OE2-NH2 2.73Å
19P97.5Very high97.3Very high26 Ų2649.3 Ų49.317%0.16927%0.273CS..PPolyproline II helixtrans-52133173.7-25.834.5000111.5V11 R74 L77V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.16Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; P19-R74 HydrophobicContact CG-CB 4.42Å; P19-R74 HydrophobicContact CG-CG 4.26Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.81Å
20R98.5Very high97.3Very high89 Ų8949 Ų4934%0.33627%0.271SS..EExtended strand (participates in β ladder)trans-78.2131.5173.4-177.4-178.1-174.8-180-0.7108.5A10 V11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.57Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.48Å; V11-R20 PolarHBondContact N-O 3.36Å; V11-R20 PolarHBondContact O-N 2.81Å; E18-R20 PolarHBondContact O-N 3.45Å; R20-I22 HydrophobicContact CG-CG1 4.29Å; R20-D36 IonicContact CZ-OD1 2.62Å; R20-D36 IonicContact CZ-OD2 3.16Å; R20-D36 IonicContact NE-OD1 3.24Å; R20-D36 PolarHBondContact NE-OD1 2.62Å; R20-D36 IonicContact NE-OD2 3.22Å; R20-D36 IonicContact NH2-OD1 2.9Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 3.28Å; R20-D36 PolarHBondContact NH2-OD2 2.87Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.99Å
21F98.8Very high97.3Very high3 Ų351.7 Ų51.71%0.01328%0.284CS..EExtended strand (participates in β ladder)trans-113.5129176175.9-93.3000110.1D8 T9 A10 F35 S37 Y66 Q69 A70 D73D8-F21 HydrophobicContact CB-CE2 3.86Å; D8-F21 HydrophobicContact CB-CZ 4.06Å; T9-F21 WeakPolarHBondContact O-CA 3.35Å; A10-F21 HydrophobicContact CB-CD2 4.3Å; F21-F35 AromaticContact CD1-CD1 3.67Å; F21-F35 HydrophobicContact CD1-CD1 3.67Å; F21-F35 AromaticContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CD1-CE1 3.78Å; F21-F35 AromaticContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CE1 4.29Å; F21-S37 PolarHBondContact N-OG 2.82Å; F21-S37 PolarHBondContact O-N 2.87Å; F21-S37 PolarHBondContact O-OG 2.99Å; F21-Y66 HydrophobicContact CE1-CD1 4.35Å; F21-Q69 HydrophobicContact CE2-CB 4.21Å; F21-Q69 HydrophobicContact CE2-CG 3.66Å; F21-Q69 HydrophobicContact CZ-CB 3.91Å; F21-Q69 HydrophobicContact CZ-CG 3.7Å; F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 3.83Å; F21-A70 HydrophobicContact CD2-CB 4.28Å; F21-A70 HydrophobicContact CG-CB 3.64Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.42Å; F21-D73 VanDerWaalsContact CE2-OD2 3.23Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.26Å
22I98.8Very high97.3Very high55 Ų5549.3 Ų49.328%0.28227%0.269SS..EExtended strand (participates in β ladder)trans-126.4135.3175.9-57174.4000107.5D8 T9 R20 F35D8-I22 CarbonylContact C-O 3.53Å; D8-I22 WeakPolarHBondContact CA-O 3.34Å; T9-I22 PolarHBondContact N-O 2.94Å; T9-I22 PolarHBondContact O-N 2.96Å; R20-I22 HydrophobicContact CG-CG1 4.29Å; I22-F35 WeakPolarHBondContact CA-O 3.43Å
23S98.8Very high97.3Very high0 Ų048.5 Ų48.50%026%0.264CS..EExtended strand (participates in β ladder)trans-126.7139.9171.4-176.90000109.8F7 D8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.34Å; D8-S23 WeakPolarHBondContact OD1-CB 3.32Å; D8-S23 PolarHBondContact OD1-OG 3.01Å; S23-R34 CarbonylContact O-C 3.54Å; S23-R34 WeakPolarHBondContact O-CA 3.49Å; S23-F35 PolarHBondContact N-O 2.89Å; S23-F35 PolarHBondContact O-N 2.97Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.37Å
24A98.8Very high97.4Very high16 Ų1649 Ų4913%0.13227%0.266CS..EExtended strand (participates in β ladder)trans-133.9132.9171.700000110.4Y6 F7 Y26 V33Y6-A24 CarbonylContact C-O 3.57Å; Y6-A24 WeakPolarHBondContact CA-O 3.49Å; F7-A24 PolarHBondContact N-O 3.15Å; F7-A24 PolarHBondContact O-N 3.35Å; A24-Y26 HydrophobicContact CB-CD2 4.47Å; A24-Y26 HydrophobicContact CB-CE2 3.86Å; A24-V33 WeakPolarHBondContact CA-O 3.18Å
25G98.8Very high97.6Very high0 Ų046.6 Ų46.60%025%0.249CC..EExtended strand (participates in β ladder)trans-108.8138.7174.700000111.3R5 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.2Å; G25-F32 PolarHBondContact O-N 2.87Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 PolarHBondContact O-N 2.97Å
26Y98.8Very high97.9Very high70 Ų7043.1 Ų43.128%0.27521%0.21SC..EExtended strand (participates in β ladder)trans-126.8143.1179.9-74.6-102.2000110.9M4 R5 F7 A24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; R5-Y26 PolarHBondContact N-O 3.1Å; R5-Y26 PolarHBondContact O-N 2.96Å; F7-Y26 AromaticContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; A24-Y26 HydrophobicContact CB-CD2 4.47Å; A24-Y26 HydrophobicContact CB-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 3.98Å; Y26-Q31 HydrophobicContact CD2-CG 4.43Å; Y26-Q31 HydrophobicContact CE1-CB 3.48Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.48Å; Y26-Q31 HydrophobicContact CE1-CG 4.15Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 3.92Å
27V98.7Very high98.1Very high0 Ų035 Ų350%019%0.185CC..EExtended strand (participates in β ladder)trans-111.8117.8157.5177.30000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 3.18Å; V27-T30 PolarHBondContact N-O 3.13Å; V27-T30 WeakPolarHBondContact O-CB 3.33Å; V27-T30 PolarHBondContact O-N 3.25Å; V27-F32 HydrophobicContact CG2-CD1 4.01Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; V27-W50 HydrophobicContact CB-CH2 4.42Å; V27-W50 HydrophobicContact CB-CZ2 4.46Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.24Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.45Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.16Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.07Å
28D98Very high98.3Very high31 Ų3135.5 Ų35.517%0.16617%0.174CC..THydrogen-bonded Turntrans49-125.8-166-52.8-41.9000110.8H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.43Å; H2-D28 IonicContact CE1-OD2 3Å; H2-D28 IonicContact CG-OD2 2.76Å; H2-D28 IonicContact ND1-OD1 2.65Å; H2-D28 IonicContact ND1-OD2 3.15Å; H2-D28 PolarHBondContact ND1-OD2 3.3Å; S3-D28 PolarHBondContact N-OD1 3.11Å; S3-D28 PolarHBondContact O-N 2.89Å; S3-D28 PolarHBondContact OG-OD1 3.06Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D98Very high98.4Very high65 Ų6532.8 Ų32.835%0.34817%0.167SC..THydrogen-bonded Turntrans-90.57.9178.6-64.7-48.9000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.18Å; D29-Y208 HydrophobicContact CB-CE2 3.82Å; D29-P209 WeakPolarHBondContact OD2-CB 3.27Å; D29-A210 WeakPolarHBondContact OD2-CB 3.43Å; D29-A210 PolarHBondContact OD2-N 2.85Å; D29-F240 HydrophobicContact CB-CE2 3.82Å; D29-F240 HydrophobicContact CB-CZ 3.77Å
30T98.3Very high98.4Very high33 Ų3337.2 Ų37.220%0.20221%0.206CC..EExtended strand (participates in β ladder)trans-102.5112.9-176.9-60.90000111.7Y26 V27 D28 F32 A48 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.47Å; V27-T30 PolarHBondContact N-O 3.13Å; V27-T30 WeakPolarHBondContact O-CB 3.33Å; V27-T30 PolarHBondContact O-N 3.25Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.16Å; T30-A48 HydrophobicContact CG2-CB 4.44Å; T30-L178 HydrophobicContact CG2-CD2 4.06Å; T30-Y208 PolarHBondContact OG1-OH 2.83Å
31Q98.4Very high98.4Very high58 Ų5836.8 Ų36.827%0.27122%0.216SC..EExtended strand (participates in β ladder)trans-68.8129.9172.6-166.9179.110.500110.5Y26 V33 R47Y26-Q31 HydrophobicContact CD1-CB 3.98Å; Y26-Q31 HydrophobicContact CD2-CG 4.43Å; Y26-Q31 HydrophobicContact CE1-CB 3.48Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.48Å; Y26-Q31 HydrophobicContact CE1-CG 4.15Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 3.92Å; Q31-V33 PolarHBondContact NE2-O 3.36Å; Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.52Å
32F98.5Very high98.3Very high0 Ų038.2 Ų38.20%023%0.226CC..EExtended strand (participates in β ladder)trans-120.4-21.7179.875.4-89.8000114.5M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.44Å; Y6-F32 HydrophobicContact CE1-CZ 4.09Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.2Å; G25-F32 PolarHBondContact O-N 2.87Å; V27-F32 HydrophobicContact CG2-CD1 4.01Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; T30-F32 PolarHBondContact O-N 3.16Å; F32-R47 PolarHBondContact O-N 2.98Å; F32-A48 HydrophobicContact CB-CB 4.07Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.89Å; F32-W50 AromaticContact CD1-CH2 3.9Å; F32-W50 HydrophobicContact CD1-CH2 3.9Å; F32-W50 AromaticContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.13Å; F32-W50 HydrophobicContact CG-CZ3 4.1Å; F32-V51 HydrophobicContact CB-CG1 4.4Å; F32-V51 HydrophobicContact CD2-CB 4.42Å; F32-V51 HydrophobicContact CD2-CG1 4.5Å; F32-V51 HydrophobicContact CD2-CG2 4.11Å; F32-V51 VanDerWaalsContact O-CG1 3.26Å; F32-V51 WeakPolarHBondContact O-CG1 3.38Å; F32-Y170 AromaticContact CE2-CE2 3.87Å; F32-Y170 HydrophobicContact CE2-CE2 3.87Å; F32-Y170 HydrophobicContact CZ-CD2 4.48Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å
33V98.5Very high98.3Very high0 Ų042.6 Ų42.60%024%0.239CC..EExtended strand (participates in β ladder)trans-141.7149.9178.8650000111.5Y6 A24 G25 Q31 E45 W59 Y66Y6-V33 HydrophobicContact CE1-CG1 4Å; A24-V33 WeakPolarHBondContact CA-O 3.18Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 PolarHBondContact O-N 2.97Å; Q31-V33 PolarHBondContact NE2-O 3.36Å; V33-E45 WeakPolarHBondContact CA-O 3.22Å; V33-W59 HydrophobicContact CG2-CZ3 3.99Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.49Å; V33-Y66 HydrophobicContact CG2-CE2 4.28Å
34R98.4Very high98.2Very high85 Ų8542.9 Ų42.932%0.32124%0.242SC..EExtended strand (participates in β ladder)trans-137.7147170179.7176169.3175.9-3.6111S23 D36 E45 R47S23-R34 CarbonylContact O-C 3.54Å; S23-R34 WeakPolarHBondContact O-CA 3.49Å; R34-D36 IonicContact NH2-OD2 2.63Å; R34-D36 PolarHBondContact NH2-OD2 2.86Å; R34-E45 PolarHBondContact N-O 2.99Å; R34-E45 PolarHBondContact O-N 2.66Å; R34-R47 HydrophobicContact CB-CG 3.97Å
35F98.8Very high98.2Very high3 Ų344.9 Ų44.91%0.01325%0.249CC..EExtended strand (participates in β ladder)trans-131.8144.4163.4178.8-86000109.9F21 I22 S23 P42 R43 Y66 K67F21-F35 AromaticContact CD1-CD1 3.67Å; F21-F35 HydrophobicContact CD1-CD1 3.67Å; F21-F35 AromaticContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CD1-CE1 3.78Å; F21-F35 AromaticContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 3.88Å; F21-F35 HydrophobicContact CE1-CE1 4.29Å; I22-F35 WeakPolarHBondContact CA-O 3.43Å; S23-F35 PolarHBondContact N-O 2.89Å; S23-F35 PolarHBondContact O-N 2.97Å; F35-P42 HydrophobicContact CE2-CB 3.82Å; F35-P42 HydrophobicContact CZ-CB 3.64Å; F35-R43 VanDerWaalsContact CD2-C 3.5Å; F35-R43 WeakPolarHBondContact CD2-O 3.13Å; F35-Y66 HydrophobicContact CB-CD1 4.2Å; F35-Y66 HydrophobicContact CB-CD2 3.55Å; F35-Y66 HydrophobicContact CB-CE2 3.98Å; F35-Y66 HydrophobicContact CB-CG 3.68Å; F35-Y66 HydrophobicContact CD1-CG 4.31Å; F35-Y66 AromaticContact CD2-CD2 3.65Å; F35-Y66 HydrophobicContact CD2-CD2 3.65Å; F35-Y66 AromaticContact CD2-CG 3.87Å; F35-Y66 HydrophobicContact CD2-CG 3.87Å; F35-Y66 VanDerWaalsContact CG-CB 3.49Å; F35-Y66 AromaticContact CG-CD2 3.77Å; F35-Y66 HydrophobicContact CG-CD2 3.77Å; F35-Y66 AromaticContact CG-CG 3.7Å; F35-Y66 HydrophobicContact CG-CG 3.7Å; F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4Å
36D98.7Very high98.1Very high17 Ų1747.2 Ų47.29%0.09126%0.264CS..EExtended strand (participates in β ladder)trans-141.6119175.9-164.1-27.5000109.7R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.62Å; R20-D36 IonicContact CZ-OD2 3.16Å; R20-D36 IonicContact NE-OD1 3.24Å; R20-D36 PolarHBondContact NE-OD1 2.62Å; R20-D36 IonicContact NE-OD2 3.22Å; R20-D36 IonicContact NH2-OD1 2.9Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 3.28Å; R20-D36 PolarHBondContact NH2-OD2 2.87Å; R34-D36 IonicContact NH2-OD2 2.63Å; R34-D36 PolarHBondContact NH2-OD2 2.86Å; D36-D38 PolarHBondContact O-N 3.04Å; D36-D38 PolarHBondContact OD1-N 2.9Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å; D36-A39 HydrophobicContact CB-CB 4.44Å; D36-A39 WeakPolarHBondContact O-CB 3.33Å; D36-A39 PolarHBondContact O-N 3.32Å
37S98.4Very high98.1Very high35 Ų3549.3 Ų49.325%0.24527%0.272CS..THydrogen-bonded Turntrans-66-21.8-178.868.40000113.4F21 P42F21-S37 PolarHBondContact N-OG 2.82Å; F21-S37 PolarHBondContact O-N 2.87Å; F21-S37 PolarHBondContact O-OG 2.99Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å
38D98.1Very high98Very high68 Ų6849.6 Ų49.636%0.36427%0.274SS..THydrogen-bonded Turntrans-88.2-3.6179.9-78.47000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.49Å; R13-D38 IonicContact CZ-OD2 2.68Å; R13-D38 IonicContact NH1-OD1 3.77Å; R13-D38 IonicContact NH1-OD2 3.15Å; R13-D38 PolarHBondContact NH1-OD2 2.92Å; R13-D38 IonicContact NH2-OD1 3.69Å; R13-D38 PolarHBondContact NH2-OD1 3.06Å; R13-D38 IonicContact NH2-OD2 3.46Å; R13-D38 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.99Å; D36-D38 PolarHBondContact O-N 3.04Å; D36-D38 PolarHBondContact OD1-N 2.9Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å
39A97.6Very high98Very high35 Ų3553.1 Ų53.129%0.28930%0.298SS..SBendtrans-61.6150.2173.200000110.9D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.44Å; D36-A39 WeakPolarHBondContact O-CB 3.33Å; D36-A39 PolarHBondContact O-N 3.32Å; A39-S41 PolarHBondContact O-N 2.82Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.24Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.28Å
40A97.4Very high97.9Very high118 Ų11850.9 Ų50.998%0.97529%0.285SS*.SBendtrans-58.5-31.6179.800000113.1
41S97Very high97.9Very high80 Ų8049.3 Ų49.356%0.55928%0.275SS*.SBendtrans-136.386.1172.4173.70000109.4A39 R43A39-S41 PolarHBondContact O-N 2.82Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 2.83Å
42P97.6Very high97.7Very high34 Ų3452.5 Ų52.522%0.22129%0.29CS..  trans-61.3118.1-174-24.935.8000112.4F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.82Å; F35-P42 HydrophobicContact CZ-CB 3.64Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å; A39-P42 WeakPolarHBondContact O-CD 3.24Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.49Å; P42-K67 PolarHBondContact O-NZ 2.73Å
43R98Very high97.6Very high146 Ų14658.2 Ų58.255%0.55132%0.317SS*.  trans-149.4159.7177.862.7-176.3172-170.9-0.1110.5F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.5Å; F35-R43 WeakPolarHBondContact CD2-O 3.13Å; S41-R43 PolarHBondContact O-N 2.83Å; R43-E45 HydrophobicContact CG-CG 4.13Å; R43-E45 PolarHBondContact O-N 2.91Å; R43-T63 HydrophobicContact CB-CG2 4.17Å
44G97.8Very high97.5Very high6 Ų658.9 Ų58.96%0.06232%0.32CS..  trans-65.1128.5166.300000109.2T63G44-T63 PolarHBondContact N-OG1 2.63Å
45E98Very high97.4Very high59 Ų5956.5 Ų56.528%0.27632%0.322SS..EExtended strand (participates in β ladder)trans-118.2132.5-178.4-64.4-179.2156.700110V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.22Å; R34-E45 PolarHBondContact N-O 2.99Å; R34-E45 PolarHBondContact O-N 2.66Å; R43-E45 HydrophobicContact CG-CG 4.13Å; R43-E45 PolarHBondContact O-N 2.91Å; E45-R47 IonicContact OE2-CZ 3.46Å; E45-R47 IonicContact OE2-NH2 3.59Å; E45-R47 PolarHBondContact OE2-NH2 2.85Å
46P98.2Very high97.3Very high49 Ų4961 Ų6132%0.31835%0.352SS..EExtended strand (participates in β ladder)trans-64.7144.2174.128.1-34.1000110.6V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.79Å; P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.81Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.27Å
47R97.9Very high97.3Very high114 Ų11468.1 Ų68.143%0.4338%0.384SS..  trans-127.1-2.3175.1-60.4-64.6171.6178.7-3113.2Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.52Å; F32-R47 PolarHBondContact O-N 2.98Å; R34-R47 HydrophobicContact CB-CG 3.97Å; E45-R47 IonicContact OE2-CZ 3.46Å; E45-R47 IonicContact OE2-NH2 3.59Å; E45-R47 PolarHBondContact OE2-NH2 2.85Å
48A96.9Very high97.3Very high6 Ų667 Ų675%0.0538%0.375CS..SBendtrans-136.2144.1173.100000110.9T30 F32 W50 V51T30-A48 HydrophobicContact CG2-CB 4.44Å; F32-A48 HydrophobicContact CB-CB 4.07Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.15Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 3.97Å; A48-W50 PolarHBondContact O-N 3.24Å; A48-V51 VanDerWaalsContact O-CG1 3.25Å; A48-V51 WeakPolarHBondContact O-CG1 2.93Å; A48-V51 PolarHBondContact O-N 2.9Å
49P96.7Very high97.3Very high105 Ų10565.7 Ų65.768%0.68237%0.365SS*.Hα-helixtrans-58.5-37.4-177.1-26.634.9000113.9V51 E52P49-V51 PolarHBondContact O-N 2.79Å; P49-E52 WeakPolarHBondContact O-CB 3.03Å; P49-E52 PolarHBondContact O-N 2.02Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W96.8Very high97.3Very high18 Ų1869 Ų697%0.06838%0.378CS..Hα-helixtrans-70.4-13.1-175.453.1-107000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.42Å; V27-W50 HydrophobicContact CB-CZ2 4.46Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.89Å; F32-W50 AromaticContact CD1-CH2 3.9Å; F32-W50 HydrophobicContact CD1-CH2 3.9Å; F32-W50 AromaticContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CH2 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.13Å; F32-W50 HydrophobicContact CG-CZ3 4.1Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.15Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 3.97Å; A48-W50 PolarHBondContact O-N 3.24Å; W50-Q53 WeakPolarHBondContact O-CG 3.4Å; W50-Y170 HydrophobicContact CE3-CD1 4.15Å; W50-Y170 HydrophobicContact CE3-CG 4.4Å; W50-Y170 HydrophobicContact CH2-CD1 4.48Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.08Å; W50-Y170 AromaticContact CZ3-CD1 3.53Å; W50-Y170 HydrophobicContact CZ3-CD1 3.53Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 HydrophobicContact CZ3-CE1 4.2Å; W50-Y170 AromaticContact CZ3-CG 3.53Å; W50-Y170 HydrophobicContact CZ3-CG 3.53Å; W50-N173 HydrophobicContact CB-CB 4.38Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.41Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CG 4.44Å
51V97.4Very high97.3Very high0 Ų068.7 Ų68.70%035%0.352CS..Hα-helixtrans-93.9-16.3172.774.40000112.2F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CB-CG1 4.4Å; F32-V51 HydrophobicContact CD2-CB 4.42Å; F32-V51 HydrophobicContact CD2-CG1 4.5Å; F32-V51 HydrophobicContact CD2-CG2 4.11Å; F32-V51 VanDerWaalsContact O-CG1 3.26Å; F32-V51 WeakPolarHBondContact O-CG1 3.38Å; P46-V51 HydrophobicContact CB-CG1 3.79Å; A48-V51 VanDerWaalsContact O-CG1 3.25Å; A48-V51 WeakPolarHBondContact O-CG1 2.93Å; A48-V51 PolarHBondContact O-N 2.9Å; P49-V51 PolarHBondContact O-N 2.79Å; V51-Q53 PolarHBondContact O-N 3.42Å; V51-E54 HydrophobicContact CG2-CG 3.9Å; V51-E54 WeakPolarHBondContact O-CB 3.35Å; V51-E54 WeakPolarHBondContact O-CG 3.38Å; V51-E54 PolarHBondContact O-N 3.02Å; V51-Y58 HydrophobicContact CG2-CE1 4.18Å; V51-W59 HydrophobicContact CG1-CH2 3.96Å; V51-W59 HydrophobicContact CG1-CZ2 4.18Å; V51-W59 HydrophobicContact CG2-CH2 3.97Å; V51-W59 HydrophobicContact CG2-CZ2 4.02Å; V51-W59 WeakPolarHBondContact O-CZ2 3.12Å; V51-Y170 HydrophobicContact CG2-CE1 4.36Å
52E95.9Very high97.3Very high124 Ų12465.4 Ų65.458%0.57933%0.327SS*.Hα-helixtrans-63.5-24.8-179.8-64.9-177.2-179.600112.9P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P49-E52 WeakPolarHBondContact O-CB 3.03Å; P49-E52 PolarHBondContact O-N 2.02Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 3.33Å
53Q95.1Very high97.4Very high121 Ų12164.4 Ų64.457%0.56532%0.32SS*.THydrogen-bonded Turntrans-71.7-11.1175.466.7179.310.300114W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.4Å; V51-Q53 PolarHBondContact O-N 3.42Å; Q53-N173 VanDerWaalsContact NE2-CB 3.26Å; Q53-N173 PolarHBondContact NE2-ND2 2.87Å; Q53-N173 PolarHBondContact NE2-OD1 3.15Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.15Å
54E97.2Very high97.4Very high13 Ų1361.9 Ų61.96%0.06132%0.315CS..SBendtrans-66.1135.1173.7-63.4-60.5163.100110.6V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.9Å; V51-E54 WeakPolarHBondContact O-CB 3.35Å; V51-E54 WeakPolarHBondContact O-CG 3.38Å; V51-E54 PolarHBondContact O-N 3.02Å; E52-E54 PolarHBondContact O-N 3.33Å; E54-Y58 HydrophobicContact CB-CD1 3.58Å; E54-Y58 HydrophobicContact CB-CD2 4.47Å; E54-Y58 HydrophobicContact CB-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 4.1Å; E54-Y58 HydrophobicContact CG-CD2 4.45Å; E54-Y58 HydrophobicContact CG-CE1 4.33Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; E54-W59 PolarHBondContact O-NE1 3.4Å; E54-W59 VanDerWaalsContact O-NE1 3.08Å; E54-R169 IonicContact OE1-CZ 3.81Å; E54-R169 IonicContact OE1-NE 2.8Å; E54-R169 PolarHBondContact OE1-NE 3.21Å; E54-R169 IonicContact OE1-NH2 3.49Å; E54-R169 PolarHBondContact OE1-NH2 2.81Å; E54-R169 IonicContact OE2-CZ 2.94Å; E54-R169 IonicContact OE2-NE 2.7Å; E54-R169 PolarHBondContact OE2-NE 3.31Å; E54-R169 IonicContact OE2-NH2 2.79Å; E54-R169 PolarHBondContact OE2-NH2 3.21Å; E54-N173 PolarHBondContact OE1-ND2 2.74Å
55G96.4Very high97.4Very high36 Ų3665.7 Ų65.737%0.37133%0.33SS..  trans-69.3169.4-174.500000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 2.79Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-W59 PolarHBondContact O-N 3.11Å
56P97Very high97.4Very high98 Ų9863.2 Ų63.264%0.63632%0.318SS*.Hα-helixtrans-57.4-34.3-178.822.9-33.7000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.79Å; P56-W59 PolarHBondContact O-N 3.01Å; P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 2.95Å
57E97.6Very high97.4Very high165 Ų16564.8 Ų64.877%0.77132%0.32SS*.Hα-helixtrans-60.8-35.4177.7-63.1-179.117800113G55 R61G55-E57 PolarHBondContact O-N 2.79Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 2.97Å
58Y97.8Very high97.4Very high12 Ų1267.9 Ų67.95%0.04733%0.332CS..Hα-helixtrans-64-52.8174.2170.4-91.9000109.9V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CD1 3.58Å; E54-Y58 HydrophobicContact CB-CD2 4.47Å; E54-Y58 HydrophobicContact CB-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 4.1Å; E54-Y58 HydrophobicContact CG-CD2 4.45Å; E54-Y58 HydrophobicContact CG-CE1 4.33Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.01Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.79Å; Y58-D60 PolarHBondContact O-N 2.89Å; Y58-R61 PolarHBondContact O-N 2.97Å; Y58-E62 HydrophobicContact CD1-CG 4.34Å; Y58-E62 HydrophobicContact CD2-CG 4.17Å; Y58-E62 HydrophobicContact CE1-CG 3.95Å; Y58-E62 HydrophobicContact CE2-CG 3.78Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.85Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CZ2 4.43Å; Y58-W166 AromaticContact CE2-CZ3 3.71Å; Y58-W166 HydrophobicContact CE2-CZ3 3.71Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.2Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 3.38Å
59W98.2Very high97.5Very high40 Ų4069.7 Ų69.715%0.15234%0.339CS..Hα-helixtrans-63.6-39-177.4-66.7111.8000113V33 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG2-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.81Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.27Å; V51-W59 HydrophobicContact CG1-CH2 3.96Å; V51-W59 HydrophobicContact CG1-CZ2 4.18Å; V51-W59 HydrophobicContact CG2-CH2 3.97Å; V51-W59 HydrophobicContact CG2-CZ2 4.02Å; V51-W59 WeakPolarHBondContact O-CZ2 3.12Å; E54-W59 PolarHBondContact O-NE1 3.4Å; E54-W59 VanDerWaalsContact O-NE1 3.08Å; G55-W59 PolarHBondContact O-N 3.11Å; P56-W59 PolarHBondContact O-N 3.01Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.95Å; W59-T63 PolarHBondContact O-OG1 2.99Å
60D98.1Very high97.6Very high106 Ų10665.6 Ų65.657%0.56731%0.314SS*.Hα-helixtrans-64.3-45.8174.7-76.1-22.1000110.8P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 2.95Å; Y58-D60 PolarHBondContact O-N 2.89Å; D60-T63 PolarHBondContact O-N 2.81Å; D60-Q64 VanDerWaalsContact O-CG 3.27Å; D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 3.49Å
61R97.5Very high97.6Very high111 Ų11169.8 Ų69.842%0.41933%0.334SS..Hα-helixtrans-63-48.9178.5-173.3-175.969.9-164.2-2.7111.9E57 Y58 Q64 K65E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 2.97Å; Y58-R61 PolarHBondContact O-N 2.97Å; R61-Q64 PolarHBondContact O-N 2.83Å; R61-K65 WeakPolarHBondContact O-CG 3.48Å; R61-K65 PolarHBondContact O-N 3.42Å
62E97.8Very high97.7Very high11 Ų1171.6 Ų71.65%0.05135%0.349CS..Hα-helixtrans-65.2-41.7179.4-62.3-42.9119.200111Y58 Q64 K65 Y66Y58-E62 HydrophobicContact CD1-CG 4.34Å; Y58-E62 HydrophobicContact CD2-CG 4.17Å; Y58-E62 HydrophobicContact CE1-CG 3.95Å; Y58-E62 HydrophobicContact CE2-CG 3.78Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.85Å; E62-Q64 VanDerWaalsContact C-N 3.3Å; E62-Q64 PolarHBondContact O-N 3.41Å; E62-K65 WeakPolarHBondContact O-CB 3.36Å; E62-K65 PolarHBondContact O-N 3.28Å; E62-K65 VanDerWaalsContact O-N 3.1Å; E62-K65 IonicContact OE1-NZ 3.55Å; E62-K65 PolarHBondContact OE1-NZ 2.93Å; E62-K65 WeakPolarHBondContact OE2-CD 3.28Å; E62-K65 IonicContact OE2-NZ 3.2Å; E62-K65 PolarHBondContact OE2-NZ 3.35Å; E62-K65 VanDerWaalsContact OE2-NZ 3.15Å; E62-Y66 HydrophobicContact CB-CE2 4.03Å; E62-Y66 WeakPolarHBondContact O-CD2 3.3Å; E62-Y66 PolarHBondContact O-N 2.9Å
63T98.4Very high97.8Very high12 Ų1265.9 Ų65.97%0.07432%0.323CS..Hα-helixtrans-56.3-43.9173.4-65.40000112.3R43 G44 W59 D60 Y66 K67R43-T63 HydrophobicContact CB-CG2 4.17Å; G44-T63 PolarHBondContact N-OG1 2.63Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.95Å; W59-T63 PolarHBondContact O-OG1 2.99Å; D60-T63 PolarHBondContact O-N 2.81Å; T63-Y66 PolarHBondContact O-N 3.35Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.37Å; T63-K67 PolarHBondContact O-N 2.83Å
64Q98.3Very high97.9Very high94 Ų9463.2 Ų63.244%0.43931%0.307SS..Hα-helixtrans-67.7-36.5177.6-69.6-60.1-3100112.4D60 R61 E62 K67 R68D60-Q64 VanDerWaalsContact O-CG 3.27Å; D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 3.49Å; R61-Q64 PolarHBondContact O-N 2.83Å; E62-Q64 VanDerWaalsContact C-N 3.3Å; E62-Q64 PolarHBondContact O-N 3.41Å; Q64-K67 PolarHBondContact O-N 3.27Å; Q64-R68 VanDerWaalsContact O-CG 3.32Å; Q64-R68 WeakPolarHBondContact O-CG 3.3Å; Q64-R68 PolarHBondContact O-N 3.39Å
65K97.6Very high97.9Very high86 Ų8665.6 Ų65.637%0.37432%0.322SS..Hα-helixtrans-61-49.7173.6-72.5172.7179.9171.40111.1R61 E62 K67 R68 Q69R61-K65 WeakPolarHBondContact O-CG 3.48Å; R61-K65 PolarHBondContact O-N 3.42Å; E62-K65 WeakPolarHBondContact O-CB 3.36Å; E62-K65 PolarHBondContact O-N 3.28Å; E62-K65 VanDerWaalsContact O-N 3.1Å; E62-K65 IonicContact OE1-NZ 3.55Å; E62-K65 PolarHBondContact OE1-NZ 2.93Å; E62-K65 WeakPolarHBondContact OE2-CD 3.28Å; E62-K65 IonicContact OE2-NZ 3.2Å; E62-K65 PolarHBondContact OE2-NZ 3.35Å; E62-K65 VanDerWaalsContact OE2-NZ 3.15Å; K65-K67 VanDerWaalsContact C-N 3.32Å; K65-K67 PolarHBondContact O-N 3.13Å; K65-R68 PolarHBondContact O-N 2.72Å; K65-R68 VanDerWaalsContact O-N 3.13Å; K65-Q69 PolarHBondContact O-N 3.41Å
66Y98.5Very high98Very high6 Ų666.4 Ų66.42%0.02432%0.319CS..Hα-helixtrans-59.1-41.6177.7-62.5-49.2000112.6F21 S23 V33 F35 E62 T63 R68 Q69 A70F21-Y66 HydrophobicContact CE1-CD1 4.35Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.37Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.49Å; V33-Y66 HydrophobicContact CG2-CE2 4.28Å; F35-Y66 HydrophobicContact CB-CD1 4.2Å; F35-Y66 HydrophobicContact CB-CD2 3.55Å; F35-Y66 HydrophobicContact CB-CE2 3.98Å; F35-Y66 HydrophobicContact CB-CG 3.68Å; F35-Y66 HydrophobicContact CD1-CG 4.31Å; F35-Y66 AromaticContact CD2-CD2 3.65Å; F35-Y66 HydrophobicContact CD2-CD2 3.65Å; F35-Y66 AromaticContact CD2-CG 3.87Å; F35-Y66 HydrophobicContact CD2-CG 3.87Å; F35-Y66 VanDerWaalsContact CG-CB 3.49Å; F35-Y66 AromaticContact CG-CD2 3.77Å; F35-Y66 HydrophobicContact CG-CD2 3.77Å; F35-Y66 AromaticContact CG-CG 3.7Å; F35-Y66 HydrophobicContact CG-CG 3.7Å; E62-Y66 HydrophobicContact CB-CE2 4.03Å; E62-Y66 WeakPolarHBondContact O-CD2 3.3Å; E62-Y66 PolarHBondContact O-N 2.9Å; T63-Y66 PolarHBondContact O-N 3.35Å; Y66-R68 PolarHBondContact O-N 2.81Å; Y66-Q69 PolarHBondContact O-N 3.22Å; Y66-A70 WeakPolarHBondContact O-CB 3.17Å; Y66-A70 PolarHBondContact O-N 2.96Å
67K98.4Very high98.1Very high83 Ų8362.2 Ų62.236%0.36129%0.29SS..Hα-helixtrans-63.8-39.3176.3-73.3179.2-179.3178.60112.6F35 P42 T63 Q64 K65 Q71F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4Å; P42-K67 WeakPolarHBondContact O-CE 3.49Å; P42-K67 PolarHBondContact O-NZ 2.73Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.37Å; T63-K67 PolarHBondContact O-N 2.83Å; Q64-K67 PolarHBondContact O-N 3.27Å; K65-K67 VanDerWaalsContact C-N 3.32Å; K65-K67 PolarHBondContact O-N 3.13Å; K67-Q71 WeakPolarHBondContact O-CG 3.41Å; K67-Q71 PolarHBondContact O-N 3.19Å
68R98.4Very high98Very high179 Ų17960 Ų6068%0.67528%0.275SS*.Hα-helixtrans-66.6-43.3174.7-70.4178.3-150.4179.45.7111.1Q64 K65 Y66 Q71 A72Q64-R68 VanDerWaalsContact O-CG 3.32Å; Q64-R68 WeakPolarHBondContact O-CG 3.3Å; Q64-R68 PolarHBondContact O-N 3.39Å; K65-R68 PolarHBondContact O-N 2.72Å; K65-R68 VanDerWaalsContact O-N 3.13Å; Y66-R68 PolarHBondContact O-N 2.81Å; R68-Q71 PolarHBondContact O-N 2.69Å; R68-A72 PolarHBondContact O-N 3.35Å
69Q98.4Very high98Very high44 Ų4464.2 Ų64.221%0.20629%0.294CS..Hα-helixtrans-62.2-45178.3-169.859.137.700111.5F21 K65 Y66 Q71 A72 D73 W96F21-Q69 HydrophobicContact CE2-CB 4.21Å; F21-Q69 HydrophobicContact CE2-CG 3.66Å; F21-Q69 HydrophobicContact CZ-CB 3.91Å; F21-Q69 HydrophobicContact CZ-CG 3.7Å; K65-Q69 PolarHBondContact O-N 3.41Å; Y66-Q69 PolarHBondContact O-N 3.22Å; Q69-Q71 VanDerWaalsContact C-N 3.26Å; Q69-Q71 PolarHBondContact O-N 2.97Å; Q69-A72 CarbonylContact O-C 3.58Å; Q69-A72 WeakPolarHBondContact O-CA 3.5Å; Q69-A72 WeakPolarHBondContact O-CB 3.43Å; Q69-A72 PolarHBondContact O-N 2.99Å; Q69-D73 PolarHBondContact NE2-OD1 2.98Å; Q69-D73 PolarHBondContact O-N 3Å; Q69-W96 VanDerWaalsContact CD-CZ3 3.48Å; Q69-W96 HydrophobicContact CG-CE3 4.41Å; Q69-W96 HydrophobicContact CG-CZ3 4.18Å
70A98.4Very high98Very high18 Ų1862.6 Ų62.615%0.14929%0.288CS..Hα-helixtrans-56.2-38.9175.100000112.9F21 Y66 R74F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 3.83Å; F21-A70 HydrophobicContact CD2-CB 4.28Å; F21-A70 HydrophobicContact CG-CB 3.64Å; Y66-A70 WeakPolarHBondContact O-CB 3.17Å; Y66-A70 PolarHBondContact O-N 2.96Å; A70-R74 WeakPolarHBondContact O-CB 3.27Å; A70-R74 PolarHBondContact O-N 2.96Å; A70-R74 VanDerWaalsContact O-N 3.11Å
71Q98.1Very high98Very high107 Ų10760.4 Ų60.450%0.527%0.272SS..Hα-helixtrans-71.5-38.4174.4-65.1-55.2-43.500112.5K67 R68 Q69 V75K67-Q71 WeakPolarHBondContact O-CG 3.41Å; K67-Q71 PolarHBondContact O-N 3.19Å; R68-Q71 PolarHBondContact O-N 2.69Å; Q69-Q71 VanDerWaalsContact C-N 3.26Å; Q69-Q71 PolarHBondContact O-N 2.97Å; Q71-V75 WeakPolarHBondContact O-CG2 3.38Å; Q71-V75 PolarHBondContact O-N 2.7Å
72A98Very high97.9Very high38 Ų3857.2 Ų57.231%0.31427%0.274SS..Hα-helixtrans-62.1-46.9175.300000111R68 Q69 R74 V75 N76R68-A72 PolarHBondContact O-N 3.35Å; Q69-A72 CarbonylContact O-C 3.58Å; Q69-A72 WeakPolarHBondContact O-CA 3.5Å; Q69-A72 WeakPolarHBondContact O-CB 3.43Å; Q69-A72 PolarHBondContact O-N 2.99Å; A72-R74 VanDerWaalsContact C-N 3.34Å; A72-R74 PolarHBondContact O-N 2.78Å; A72-V75 CarbonylContact O-C 3.5Å; A72-V75 WeakPolarHBondContact O-CA 3.41Å; A72-V75 WeakPolarHBondContact O-CB 3.49Å; A72-V75 PolarHBondContact O-N 2.82Å; A72-N76 VanDerWaalsContact O-CG 3.24Å; A72-N76 PolarHBondContact O-N 3.04Å; A72-N76 PolarHBondContact O-ND2 2.66Å
73D98Very high97.9Very high4 Ų459.3 Ų59.32%0.02128%0.282CS..Hα-helixtrans-66.7-35.7-179.6-72.6-13.3000112.6A10 F21 Q69 V75 N76 L77 L94A10-D73 HydrophobicContact CB-CB 3.62Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.42Å; F21-D73 VanDerWaalsContact CE2-OD2 3.23Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.26Å; Q69-D73 PolarHBondContact NE2-OD1 2.98Å; Q69-D73 PolarHBondContact O-N 3Å; D73-V75 VanDerWaalsContact C-N 3.27Å; D73-V75 PolarHBondContact O-N 3.17Å; D73-N76 PolarHBondContact O-N 3.21Å; D73-L77 WeakPolarHBondContact O-CB 3.37Å; D73-L77 VanDerWaalsContact O-CG 3.31Å; D73-L77 WeakPolarHBondContact O-CG 3.47Å; D73-L77 PolarHBondContact O-N 2.92Å; D73-L94 HydrophobicContact CB-CD2 4.16Å
74R97.8Very high97.9Very high65 Ų6561.9 Ų61.925%0.24529%0.291CS..Hα-helixtrans-56.6-42.4169.6176.8-173.9-178.4-158.3-1111.9E18 P19 A70 A72 R78E18-R74 IonicContact OE1-CZ 3.62Å; E18-R74 VanDerWaalsContact OE1-CZ 3.28Å; E18-R74 IonicContact OE1-NE 2.69Å; E18-R74 IonicContact OE1-NH2 3.58Å; E18-R74 PolarHBondContact OE1-NH2 3.17Å; E18-R74 WeakPolarHBondContact OE2-CD 3.38Å; E18-R74 IonicContact OE2-CZ 3.39Å; E18-R74 IonicContact OE2-NE 3.64Å; E18-R74 PolarHBondContact OE2-NE 3.25Å; E18-R74 IonicContact OE2-NH2 2.72Å; E18-R74 PolarHBondContact OE2-NH2 3.38Å; P19-R74 HydrophobicContact CG-CB 4.42Å; P19-R74 HydrophobicContact CG-CG 4.26Å; A70-R74 WeakPolarHBondContact O-CB 3.27Å; A70-R74 PolarHBondContact O-N 2.96Å; A70-R74 VanDerWaalsContact O-N 3.11Å; A72-R74 VanDerWaalsContact C-N 3.34Å; A72-R74 PolarHBondContact O-N 2.78Å; R74-R78 VanDerWaalsContact CZ-NH2 3.25Å
75V97.9Very high97.9Very high62 Ų6264.8 Ų64.838%0.37631%0.309SS..Hα-helixtrans-71.5-40.4176.3174.10000110.8Q71 A72 D73 R78 K79Q71-V75 WeakPolarHBondContact O-CG2 3.38Å; Q71-V75 PolarHBondContact O-N 2.7Å; A72-V75 CarbonylContact O-C 3.5Å; A72-V75 WeakPolarHBondContact O-CA 3.41Å; A72-V75 WeakPolarHBondContact O-CB 3.49Å; A72-V75 PolarHBondContact O-N 2.82Å; D73-V75 VanDerWaalsContact C-N 3.27Å; D73-V75 PolarHBondContact O-N 3.17Å; V75-R78 PolarHBondContact O-N 3.4Å; V75-K79 HydrophobicContact CG1-CD 4.33Å; V75-K79 PolarHBondContact O-N 2.8Å; V75-K79 VanDerWaalsContact O-N 3.11Å
76N98.1Very high97.9Very high54 Ų5463.5 Ų63.529%0.28930%0.304SS..Hα-helixtrans-64.7-42.8-179.9-67.7-24.7000111.8A72 D73 R78 K79 L80 L94A72-N76 VanDerWaalsContact O-CG 3.24Å; A72-N76 PolarHBondContact O-N 3.04Å; A72-N76 PolarHBondContact O-ND2 2.66Å; D73-N76 PolarHBondContact O-N 3.21Å; N76-R78 VanDerWaalsContact C-N 3.27Å; N76-R78 PolarHBondContact O-N 3.46Å; N76-K79 WeakPolarHBondContact O-CB 3.47Å; N76-K79 PolarHBondContact O-N 3.4Å; N76-L80 WeakPolarHBondContact O-CB 3.47Å; N76-L80 VanDerWaalsContact O-CG 3.3Å; N76-L80 WeakPolarHBondContact O-CG 3.45Å; N76-L80 PolarHBondContact O-N 3.35Å; N76-L94 HydrophobicContact CB-CD2 3.79Å
77L98.3Very high97.7Very high9 Ų966.8 Ų66.85%0.04733%0.328CS..Hα-helixtrans-56-40.2174.5-76.9166.7000112.2A10 P19 D73 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.95Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.81Å; D73-L77 WeakPolarHBondContact O-CB 3.37Å; D73-L77 VanDerWaalsContact O-CG 3.31Å; D73-L77 WeakPolarHBondContact O-CG 3.47Å; D73-L77 PolarHBondContact O-N 2.92Å; L77-R81 WeakPolarHBondContact O-CB 3.43Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.16Å; L77-Y117 HydrophobicContact CD2-CE2 4.04Å
78R96.9Very high97.4Very high119 Ų11969 Ų6945%0.44934%0.34SS..Hα-helixtrans-68.2-40.2175.4-64.3177.9-164.9157.2-1.4112.5E18 R74 V75 N76 G82E18-R78 IonicContact OE2-NH2 2.73Å; R74-R78 VanDerWaalsContact CZ-NH2 3.25Å; V75-R78 PolarHBondContact O-N 3.4Å; N76-R78 VanDerWaalsContact C-N 3.27Å; N76-R78 PolarHBondContact O-N 3.46Å; R78-G82 PolarHBondContact O-N 3.25Å
79K97.3Very high97.1Very high100 Ų10067.5 Ų67.544%0.43535%0.345SS..Hα-helixtrans-65.3-47.1177.4-72.4175-179.4167.30111.2V75 N76 G82 Y83V75-K79 HydrophobicContact CG1-CD 4.33Å; V75-K79 PolarHBondContact O-N 2.8Å; V75-K79 VanDerWaalsContact O-N 3.11Å; N76-K79 WeakPolarHBondContact O-CB 3.47Å; N76-K79 PolarHBondContact O-N 3.4Å; K79-G82 CarbonylContact O-C 3.6Å; K79-G82 WeakPolarHBondContact O-CA 3.28Å; K79-G82 PolarHBondContact O-N 2.83Å; K79-Y83 PolarHBondContact O-N 3.47Å
80L98.1Very high96.9Very high7 Ų766.3 Ų66.34%0.03735%0.345CS..Hα-helixtrans-59.7-47.8179.5-71.3166.4000110.7N76 G82 Y83 Y84 L94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.47Å; N76-L80 VanDerWaalsContact O-CG 3.3Å; N76-L80 WeakPolarHBondContact O-CG 3.45Å; N76-L80 PolarHBondContact O-N 3.35Å; L80-G82 PolarHBondContact O-N 3.2Å; L80-Y83 HydrophobicContact CD2-CD2 4.4Å; L80-Y83 PolarHBondContact O-N 3.2Å; L80-Y84 HydrophobicContact CD2-CE2 4.3Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.11Å; L80-Y84 PolarHBondContact O-N 3.08Å; L80-L94 HydrophobicContact CD1-CD1 3.88Å; L80-L94 HydrophobicContact CD1-CD2 4.28Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CB-CG 4.45Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.96Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y122 HydrophobicContact CD2-CD1 4.4Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.52Å
81R97.1Very high96.9Very high59 Ų5969 Ų6922%0.22336%0.363CS..Hα-helixtrans-51.8-42.1172.8-171.8-172.265.9-177.48.8112.4L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.43Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.08Å; R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.75Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 3.35Å; R81-E88 IonicContact CZ-OE1 2.71Å; R81-E88 IonicContact NH1-OE1 2.82Å; R81-E88 PolarHBondContact NH1-OE1 2.88Å; R81-E88 IonicContact NH2-OE1 3.66Å; R81-E88 PolarHBondContact NH2-OE1 3.14Å
82G97.3Very high96.9Very high45 Ų4564.8 Ų64.846%0.46434%0.343SS..Hα-helixtrans-66.5-43.1175.200000113.6R78 K79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.25Å; K79-G82 CarbonylContact O-C 3.6Å; K79-G82 WeakPolarHBondContact O-CA 3.28Å; K79-G82 PolarHBondContact O-N 2.83Å; L80-G82 PolarHBondContact O-N 3.2Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.38Å; G82-N85 PolarHBondContact O-N 2.86Å
83Y97.8Very high96.9Very high54 Ų5464.8 Ų64.821%0.21234%0.339CS..Hα-helixtrans-63-35.1177.8-63.6-15.6000112.7K79 L80 I141 K145K79-Y83 PolarHBondContact O-N 3.47Å; L80-Y83 HydrophobicContact CD2-CD2 4.4Å; L80-Y83 PolarHBondContact O-N 3.2Å; Y83-I141 HydrophobicContact CD1-CD1 4.14Å; Y83-I141 HydrophobicContact CE1-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.31Å; Y83-I141 HydrophobicContact CE2-CG2 4.17Å; Y83-I141 HydrophobicContact CG-CD1 4.27Å; Y83-K145 PolarHBondContact OH-NZ 2.84Å
84Y97.9Very high96.9Very high67 Ų6765.1 Ų65.126%0.26334%0.341SS..THydrogen-bonded Turntrans-92.74179.2-69.1-72.5000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.3Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.11Å; L80-Y84 PolarHBondContact O-N 3.08Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.38Å; Y84-Q86 PolarHBondContact O-N 2.86Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.42Å; Y84-Y122 HydrophobicContact CE2-CE2 4.15Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.46Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.19Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 PolarHBondContact OH-OD2 3.43Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.9Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.1Very high97Very high154 Ų15465.8 Ų65.882%0.82435%0.347SS*.THydrogen-bonded Turntrans52.139.8-177.6-55.9-61.5000113.4R81 G82R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 2.86Å
86Q97.5Very high97Very high59 Ų5964.2 Ų64.228%0.27633%0.334SS..  trans-88.3153.3-176.4-71.4164.5-35.500112.2R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.75Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 3.35Å; Y84-Q86 PolarHBondContact O-N 2.86Å; Q86-H92 PolarHBondContact NE2-CE1 3.31Å; Q86-H92 PolarHBondContact OE1-CE1 3.15Å; Q86-Y117 PolarHBondContact OE1-OH 2.9Å; Q86-D118 PolarHBondContact NE2-OD2 2.83Å
87S95.2Very high97.1Very high75 Ų7562.6 Ų62.652%0.52433%0.325SS..  trans-68.8154.1179.259.30000113D89S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 2.83Å
88E92.3Very high97.1Very high129 Ų12963.4 Ų63.460%0.60333%0.328SS*.THydrogen-bonded Turntrans-71.5-22.8178-55.9-151.412800114.3P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.47Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; R81-E88 IonicContact CZ-OE1 2.71Å; R81-E88 IonicContact NH1-OE1 2.82Å; R81-E88 PolarHBondContact NH1-OE1 2.88Å; R81-E88 IonicContact NH2-OE1 3.66Å; R81-E88 PolarHBondContact NH2-OE1 3.14Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 3.26Å
89D92.1Very high97.2Very high148 Ų14857.8 Ų57.879%0.79131%0.306SS*.THydrogen-bonded Turntrans-80.1-8.5-176.6-57-41.5000113.1S87S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 2.83Å
90G93.8Very high97.2Very high19 Ų1953 Ų5320%0.19629%0.286CS..  trans-77.7132.3179.900000112.9P14 E88 H92P14-G90 VanDerWaalsContact CG-O 3.28Å; P14-G90 WeakPolarHBondContact CG-O 3.44Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 3.26Å; G90-H92 PolarHBondContact O-CD2 3.02Å
91S97.6Very high97.3Very high76 Ų7653.9 Ų53.953%0.53129%0.291SS..  trans-77.5131.7163.6-177.20000108.9S12S12-S91 PolarHBondContact O-OG 2.73Å
92H98.4Very high97.3Very high17 Ų1751.2 Ų51.28%0.07928%0.281CS..  trans-132.6151.7-178-64.7-74.6000110.7V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.47Å; S12-H92 PolarHBondContact N-O 2.89Å; S12-H92 PolarHBondContact OG-N 3.41Å; S12-H92 PolarHBondContact OG-O 2.68Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; Q86-H92 PolarHBondContact NE2-CE1 3.31Å; Q86-H92 PolarHBondContact OE1-CE1 3.15Å; G90-H92 PolarHBondContact O-CD2 3.02Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 2.87Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.5Å; H92-D118 IonicContact CE1-OD2 2.77Å; H92-D118 IonicContact CG-OD1 3.68Å; H92-D118 IonicContact CG-OD2 3.35Å; H92-D118 IonicContact ND1-OD1 3.8Å; H92-D118 IonicContact ND1-OD2 3.21Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å
93T98.8Very high97.2Very high39 Ų3949.5 Ų49.524%0.23926%0.263CS..EExtended strand (participates in β ladder)trans-122128.7-176-59.20000110.1T9 A10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.12Å; A10-T93 WeakPolarHBondContact O-CA 3.11Å; V11-T93 HydrophobicContact CG2-CG2 4.28Å; T93-Q95 HydrophobicContact CG2-CG 3.92Å; T93-Y117 WeakPolarHBondContact O-CA 3.48Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.11Å; T93-D118 PolarHBondContact N-OD1 3.28Å; T93-D118 PolarHBondContact O-N 3.08Å
94L98.8Very high96.9Very high11 Ų1152.7 Ų52.76%0.05829%0.29CS..EExtended strand (participates in β ladder)trans-112.5126.3168.5175.361.5000108T9 A10 D73 N76 L77 L80 A116T9-L94 WeakPolarHBondContact CA-O 3.43Å; A10-L94 HydrophobicContact CB-CB 4.43Å; A10-L94 PolarHBondContact N-O 3.21Å; A10-L94 PolarHBondContact O-N 2.89Å; D73-L94 HydrophobicContact CB-CD2 4.16Å; N76-L94 HydrophobicContact CB-CD2 3.79Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.16Å; L80-L94 HydrophobicContact CD1-CD1 3.88Å; L80-L94 HydrophobicContact CD1-CD2 4.28Å; L94-A116 WeakPolarHBondContact CD1-O 3.36Å
95Q98.8Very high96.7Very high79 Ų7954.3 Ų54.337%0.36930%0.304SS..EExtended strand (participates in β ladder)trans-119.2143.8176.7-68.1172.3-86.300109.3D8 T9 T93 S115 A116D8-Q95 WeakPolarHBondContact O-CA 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å; T93-Q95 HydrophobicContact CG2-CG 3.92Å; Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 VanDerWaalsContact O-CA 3.23Å; Q95-S115 WeakPolarHBondContact O-CA 3.28Å; Q95-A116 HydrophobicContact CB-CB 4.23Å; Q95-A116 PolarHBondContact N-O 3.18Å; Q95-A116 PolarHBondContact O-N 3Å
96W98.6Very high96.4Very high28 Ų2848 Ų4811%0.10627%0.274CS..EExtended strand (participates in β ladder)trans-141.8127.4178.9-178.240.6000110.4D8 Q69 Y98 D113 Q114 S115 W155D8-W96 HydrophobicContact CB-CB 4.24Å; D8-W96 HydrophobicContact CB-CE3 4.41Å; D8-W96 PolarHBondContact N-O 2.83Å; D8-W96 PolarHBondContact O-N 3.48Å; Q69-W96 VanDerWaalsContact CD-CZ3 3.48Å; Q69-W96 HydrophobicContact CG-CE3 4.41Å; Q69-W96 HydrophobicContact CG-CZ3 4.18Å; W96-Y98 AromaticContact CD2-CD1 3.76Å; W96-Y98 HydrophobicContact CD2-CD1 3.76Å; W96-Y98 HydrophobicContact CD2-CE1 4.2Å; W96-Y98 AromaticContact CE2-CD1 3.63Å; W96-Y98 AromaticContact CE3-CD1 3.89Å; W96-Y98 HydrophobicContact CE3-CD1 3.89Å; W96-Y98 AromaticContact CE3-CE1 3.83Å; W96-Y98 HydrophobicContact CE3-CE1 3.83Å; W96-Y98 HydrophobicContact CG-CD1 4.48Å; W96-Y98 AromaticContact CH2-CD1 3.87Å; W96-Y98 HydrophobicContact CH2-CD1 3.87Å; W96-Y98 AromaticContact CH2-CE1 3.89Å; W96-Y98 HydrophobicContact CH2-CE1 3.89Å; W96-Y98 AromaticContact CZ2-CD1 3.71Å; W96-Y98 HydrophobicContact CZ2-CD1 3.71Å; W96-Y98 HydrophobicContact CZ2-CE1 4.22Å; W96-Y98 HydrophobicContact CZ2-CG 4.3Å; W96-Y98 AromaticContact CZ3-CD1 3.94Å; W96-Y98 HydrophobicContact CZ3-CD1 3.94Å; W96-Y98 AromaticContact CZ3-CE1 3.66Å; W96-Y98 HydrophobicContact CZ3-CE1 3.66Å; W96-D113 PolarHBondContact NE1-OD1 3.18Å; W96-Q114 VanDerWaalsContact CD1-O 3.32Å; W96-S115 VanDerWaalsContact CD1-OG 3.31Å; W96-W155 AromaticContact CH2-CH2 3.29Å; W96-W155 HydrophobicContact CH2-CH2 3.29Å; W96-W155 AromaticContact CH2-CZ2 3.32Å; W96-W155 HydrophobicContact CH2-CZ2 3.32Å; W96-W155 HydrophobicContact CH2-CZ3 4.49Å; W96-W155 AromaticContact CZ2-CE2 3.98Å; W96-W155 AromaticContact CZ2-CH2 3.19Å; W96-W155 HydrophobicContact CZ2-CH2 3.19Å; W96-W155 AromaticContact CZ2-CZ2 3.11Å; W96-W155 HydrophobicContact CZ2-CZ2 3.11Å; W96-W155 HydrophobicContact CZ2-CZ3 4.15Å
97M98.8Very high96.3Very high20 Ų2053.3 Ų53.310%0.09929%0.292CS..EExtended strand (participates in β ladder)trans-123.4127.5177.2-172.1-78.7-67.400109.2Y6 F7 Y112 D113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 4.15Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.35Å; F7-M97 HydrophobicContact CE1-CG 3.43Å; F7-M97 VanDerWaalsContact CE1-CG 3.43Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 4.14Å; M97-Y112 HydrophobicContact CE-CD1 4.15Å; M97-Y112 HydrophobicContact CE-CG 4.18Å; M97-D113 WeakPolarHBondContact O-CA 3.35Å; M97-Q114 HydrophobicContact CB-CG 4.2Å; M97-Q114 VanDerWaalsContact CE-CD 3.41Å; M97-Q114 HydrophobicContact CE-CG 3.78Å; M97-Q114 VanDerWaalsContact CE-NE2 3.3Å; M97-Q114 PolarHBondContact N-O 3Å; M97-Q114 PolarHBondContact O-N 2.98Å
98Y98.8Very high96.4Very high27 Ų2752.2 Ų52.211%0.10628%0.28CS..EExtended strand (participates in β ladder)trans-142.3157.7174.566.1-92.1000111R5 Y6 W96 Y112 W155 Y158R5-Y98 WeakPolarHBondContact CA-O 3.39Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.41Å; Y6-Y98 HydrophobicContact CD2-CD2 4.23Å; Y6-Y98 AromaticContact CD2-CE2 3.47Å; Y6-Y98 HydrophobicContact CD2-CE2 3.47Å; Y6-Y98 VanDerWaalsContact CD2-CE2 3.47Å; Y6-Y98 AromaticContact CD2-CZ 3.84Å; Y6-Y98 HydrophobicContact CE2-CE2 4.29Å; Y6-Y98 HydrophobicContact CG-CE1 4.42Å; Y6-Y98 AromaticContact CG-CE2 3.82Å; Y6-Y98 HydrophobicContact CG-CE2 3.82Å; Y6-Y98 AromaticContact CG-CZ 3.67Å; Y6-Y98 PolarHBondContact N-O 3.4Å; Y6-Y98 PolarHBondContact O-N 3.17Å; W96-Y98 AromaticContact CD2-CD1 3.76Å; W96-Y98 HydrophobicContact CD2-CD1 3.76Å; W96-Y98 HydrophobicContact CD2-CE1 4.2Å; W96-Y98 AromaticContact CE2-CD1 3.63Å; W96-Y98 AromaticContact CE3-CD1 3.89Å; W96-Y98 HydrophobicContact CE3-CD1 3.89Å; W96-Y98 AromaticContact CE3-CE1 3.83Å; W96-Y98 HydrophobicContact CE3-CE1 3.83Å; W96-Y98 HydrophobicContact CG-CD1 4.48Å; W96-Y98 AromaticContact CH2-CD1 3.87Å; W96-Y98 HydrophobicContact CH2-CD1 3.87Å; W96-Y98 AromaticContact CH2-CE1 3.89Å; W96-Y98 HydrophobicContact CH2-CE1 3.89Å; W96-Y98 AromaticContact CZ2-CD1 3.71Å; W96-Y98 HydrophobicContact CZ2-CD1 3.71Å; W96-Y98 HydrophobicContact CZ2-CE1 4.22Å; W96-Y98 HydrophobicContact CZ2-CG 4.3Å; W96-Y98 AromaticContact CZ3-CD1 3.94Å; W96-Y98 HydrophobicContact CZ3-CD1 3.94Å; W96-Y98 AromaticContact CZ3-CE1 3.66Å; W96-Y98 HydrophobicContact CZ3-CE1 3.66Å; Y98-Y112 CarbonylContact C-O 3.5Å; Y98-Y112 WeakPolarHBondContact CA-O 3.4Å; Y98-Y112 VanDerWaalsContact CB-O 3.32Å; Y98-Y112 WeakPolarHBondContact CB-O 3.39Å; Y98-W155 HydrophobicContact CD2-CH2 4.42Å; Y98-W155 AromaticContact CD2-CZ3 3.99Å; Y98-W155 HydrophobicContact CD2-CZ3 3.99Å; Y98-W155 HydrophobicContact CG-CH2 4.31Å; Y98-W155 HydrophobicContact CG-CZ3 4.07Å; Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CE2-CE1 4.01Å
99G98.7Very high96.6Very high0 Ų051.9 Ų51.90%028%0.282CS..EExtended strand (participates in β ladder)trans158.1-173.4-179.700000114.3M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-G111 CarbonylContact O-C 3.52Å; G99-G111 WeakPolarHBondContact O-CA 3.32Å; G99-Y112 PolarHBondContact N-O 2.93Å; G99-Y112 PolarHBondContact O-N 3.46Å; G99-L159 WeakPolarHBondContact O-CD2 3.15Å
100C98.8Very high96.9Very high0 Ų049.4 Ų49.40%026%0.261CS..EExtended strand (participates in β ladder)trans-137.1147.3-174.453.50000111.6S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.18Å; M4-C100 PolarHBondContact N-O 3Å; M4-C100 PolarHBondContact O-N 2.89Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 2.81Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.38Å; C100-C163 PolarHBondContact N-SG 3.47Å; C100-C163 WeakPolarHBondContact SG-CB 3.35Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.9Å
101D98.6Very high97.1Very high26 Ų2648.7 Ų48.714%0.13925%0.254CS..EExtended strand (participates in β ladder)trans-109.2136.6171.5-60.9-12.9000109.3H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.21Å; S3-D101 WeakPolarHBondContact CB-OD1 3.3Å; R5-D101 IonicContact CZ-OD1 3.78Å; R5-D101 IonicContact NE-OD1 3.35Å; R5-D101 PolarHBondContact NE-OD1 2.92Å; R5-D101 IonicContact NH2-OD1 2.97Å; R5-D101 PolarHBondContact NH2-OD1 3.2Å; R5-D101 IonicContact NH2-OD2 3.6Å; R5-D101 PolarHBondContact NH2-OD2 3.28Å; D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 3.25Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 2.98Å; D101-R110 PolarHBondContact O-N 3.28Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.25Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.23Å
102L97.9Very high97.2Very high3 Ų346.8 Ų46.82%0.01624%0.235CC..EExtended strand (participates in β ladder)trans-107.9134.4173.4-57.5-177.2000111S1 H2 R107 V164 L167 R168S1-L102 VanDerWaalsContact CA-O 3.27Å; S1-L102 WeakPolarHBondContact CA-O 3.48Å; S1-L102 VanDerWaalsContact CB-O 3.26Å; S1-L102 WeakPolarHBondContact CB-O 3.42Å; H2-L102 PolarHBondContact N-O 2.78Å; H2-L102 VanDerWaalsContact N-O 3.1Å; H2-L102 PolarHBondContact O-N 2.94Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.37Å; L102-V164 HydrophobicContact CD1-CG1 4.41Å; L102-V164 HydrophobicContact CD2-CB 4.19Å; L102-V164 HydrophobicContact CD2-CG1 3.75Å; L102-V164 HydrophobicContact CD2-CG2 3.79Å; L102-L167 HydrophobicContact CB-CD2 4.48Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.67Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.6Å; L102-L167 HydrophobicContact CG-CG 4.28Å; L102-R168 HydrophobicContact CD1-CG 3.95Å
103G95.6Very high97.2Very high9 Ų946 Ų469%0.09323%0.232CC..  trans-67.4173.2167.700000112.2D105 G106 R107G103-D105 PolarHBondContact O-N 3.25Å; G103-G106 WeakPolarHBondContact O-CA 3.34Å; G103-G106 PolarHBondContact O-N 3.26Å; G103-R107 PolarHBondContact N-O 3.1Å
104P91.6Very high97.2Very high121 Ų12148.1 Ų48.179%0.78624%0.239SC*.THydrogen-bonded Turntrans-60.1-24.3176.5-2334.3000114G106P104-G106 PolarHBondContact O-N 2.93Å
105D92.4Very high97.2Very high101 Ų10148.3 Ų48.354%0.5424%0.241SC..THydrogen-bonded Turntrans-80.62.3174.469.5-15.8000113.3G103 R107G103-D105 PolarHBondContact O-N 3.25Å; D105-R107 PolarHBondContact O-N 3.24Å; D105-R107 WeakPolarHBondContact OD1-CB 3.26Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 WeakPolarHBondContact OD2-CD 3.39Å; D105-R107 WeakPolarHBondContact OD2-CG 3.25Å; D105-R107 IonicContact OD2-NE 3.72Å
106G90.6Very high97.2Very high20 Ų2045.3 Ų45.321%0.20623%0.23CC..SBendtrans739-179.200000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.34Å; G103-G106 PolarHBondContact O-N 3.26Å; P104-G106 PolarHBondContact O-N 2.93Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 3.1Å; G106-R168 VanDerWaalsContact O-NE 3.07Å; G106-R168 PolarHBondContact O-NH2 2.84Å
107R95.5Very high97.2Very high172 Ų17244.5 Ų44.565%0.64923%0.227SC*.SBendtrans-88.3155.6177.4-63-173.4-178.9164.3-2.7111.3L102 G103 D105 L109L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.37Å; G103-R107 PolarHBondContact N-O 3.1Å; D105-R107 PolarHBondContact O-N 3.24Å; D105-R107 WeakPolarHBondContact OD1-CB 3.26Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 WeakPolarHBondContact OD2-CD 3.39Å; D105-R107 WeakPolarHBondContact OD2-CG 3.25Å; D105-R107 IonicContact OD2-NE 3.72Å; R107-L109 PolarHBondContact O-N 3.11Å; R107-L109 VanDerWaalsContact O-N 3.14Å
108L97.8Very high97.2Very high52 Ų5246.7 Ų46.727%0.27224%0.239SC..EExtended strand (participates in β ladder)trans-58.2119175-176.370.4000109.5C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.22Å; L108-L129 HydrophobicContact CD2-CD1 4.2Å; L108-E160 HydrophobicContact CD2-CB 4.37Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L108-V164 HydrophobicContact CB-CG2 4.09Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å
109L97.6Very high97.1Very high122 Ų12248.1 Ų48.164%0.63926%0.262SS*.EExtended strand (participates in β ladder)trans-91.1-44.8171.6-178.564.2000110.2D101 R107D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 3.25Å; R107-L109 PolarHBondContact O-N 3.11Å; R107-L109 VanDerWaalsContact O-N 3.14Å
110R97.7Very high97.1Very high95 Ų9555.8 Ų55.836%0.35830%0.296SS..EExtended strand (participates in β ladder)trans-157144.4-177.5-174.8163.7171148.611.1111.6C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 2.81Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 2.98Å; D101-R110 PolarHBondContact O-N 3.28Å; L108-R110 WeakPolarHBondContact CD1-O 3.22Å; R110-Y112 HydrophobicContact CB-CE2 4.1Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.46Å; R110-Y112 HydrophobicContact CG-CD2 4.42Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.75Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 3.42Å; R110-E127 IonicContact NH1-OE1 2.77Å; R110-E127 PolarHBondContact NH1-OE1 3.22Å; R110-E127 IonicContact NH1-OE2 3.75Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 2.99Å; R110-E127 PolarHBondContact NH2-OE1 2.61Å
111G98.4Very high97.1Very high4 Ų462 Ų624%0.04133%0.329CS..EExtended strand (participates in β ladder)trans-112.8154.6169.700000111.3G99G99-G111 CarbonylContact O-C 3.52Å; G99-G111 WeakPolarHBondContact O-CA 3.32Å
112Y98.6Very high97.1Very high36 Ų3661.2 Ų61.214%0.14132%0.324CS..EExtended strand (participates in β ladder)trans-134.7140-178.9-54.9-97.1000110.4R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CZ 3.26Å; R5-Y112 PolarHBondContact NH2-OH 3.06Å; M97-Y112 HydrophobicContact CE-CD1 4.15Å; M97-Y112 HydrophobicContact CE-CG 4.18Å; Y98-Y112 CarbonylContact C-O 3.5Å; Y98-Y112 WeakPolarHBondContact CA-O 3.4Å; Y98-Y112 VanDerWaalsContact CB-O 3.32Å; Y98-Y112 WeakPolarHBondContact CB-O 3.39Å; G99-Y112 PolarHBondContact N-O 2.93Å; G99-Y112 PolarHBondContact O-N 3.46Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.25Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.23Å; R110-Y112 HydrophobicContact CB-CE2 4.1Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.46Å; R110-Y112 HydrophobicContact CG-CD2 4.42Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.75Å
113D98.6Very high97.2Very high1 Ų161.2 Ų61.21%0.00532%0.324CS..EExtended strand (participates in β ladder)trans-151.9110.4162.8173.8-10.2000106.3W96 M97 A124 L125 W155W96-D113 PolarHBondContact NE1-OD1 3.18Å; M97-D113 WeakPolarHBondContact O-CA 3.35Å; D113-A124 CarbonylContact O-C 3.56Å; D113-A124 WeakPolarHBondContact O-CA 3.35Å; D113-L125 HydrophobicContact CB-CB 3.92Å; D113-L125 HydrophobicContact CB-CD2 4.22Å; D113-L125 PolarHBondContact O-N 3.19Å; D113-W155 HydrophobicContact CB-CD2 4.37Å; D113-W155 HydrophobicContact CB-CE3 4.43Å; D113-W155 VanDerWaalsContact OD2-CD1 3.24Å; D113-W155 VanDerWaalsContact OD2-CG 3.29Å; D113-W155 PolarHBondContact OD2-NE1 2.82Å; D113-W155 VanDerWaalsContact OD2-NE1 3.07Å
114Q98.6Very high97.3Very high83 Ų8362.1 Ų62.139%0.38833%0.331SS..EExtended strand (participates in β ladder)trans-146.7136.5-178.562.8-169.343.100111.9W96 M97 I123 A124W96-Q114 VanDerWaalsContact CD1-O 3.32Å; M97-Q114 HydrophobicContact CB-CG 4.2Å; M97-Q114 VanDerWaalsContact CE-CD 3.41Å; M97-Q114 HydrophobicContact CE-CG 3.78Å; M97-Q114 VanDerWaalsContact CE-NE2 3.3Å; M97-Q114 PolarHBondContact N-O 3Å; M97-Q114 PolarHBondContact O-N 2.98Å; Q114-I123 WeakPolarHBondContact CA-O 3.4Å; Q114-A124 HydrophobicContact CB-CB 3.77Å
115S98.7Very high97.7Very high16 Ų1657 Ų5711%0.11230%0.297CS..EExtended strand (participates in β ladder)trans-116.4146.5-179.5-59.90000111.4Q95 W96 Y122 I123Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 VanDerWaalsContact O-CA 3.23Å; Q95-S115 WeakPolarHBondContact O-CA 3.28Å; W96-S115 VanDerWaalsContact CD1-OG 3.31Å; S115-Y122 WeakPolarHBondContact O-CB 3.04Å; S115-Y122 PolarHBondContact O-N 2.89Å; S115-I123 PolarHBondContact N-O 2.81Å; S115-I123 PolarHBondContact O-N 3.39Å
116A98.8Very high98Very high16 Ų1654.3 Ų54.313%0.13228%0.282CS..EExtended strand (participates in β ladder)trans-125.8144.3174.100000110.4L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.36Å; Q95-A116 HydrophobicContact CB-CB 4.23Å; Q95-A116 PolarHBondContact N-O 3.18Å; Q95-A116 PolarHBondContact O-N 3Å; A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.29Å; A116-K120 VanDerWaalsContact CB-O 3.29Å; A116-K120 WeakPolarHBondContact CB-O 3.13Å
117Y98.8Very high98.3Very high11 Ų1159.6 Ų59.64%0.04330%0.301CS..EExtended strand (participates in β ladder)trans-123.9126.9175.5-174.1-121.6000110.3L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.04Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CB-CG 4.45Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.96Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 2.9Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 2.87Å; T93-Y117 WeakPolarHBondContact O-CA 3.48Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.11Å; Y117-G119 PolarHBondContact O-N 3.38Å; Y117-K120 PolarHBondContact N-O 2.69Å; Y117-K120 PolarHBondContact O-N 3.43Å; Y117-K120 VanDerWaalsContact O-N 3.08Å
118D98.4Very high98.4Very high65 Ų6555.2 Ų55.235%0.34829%0.291SS..THydrogen-bonded Turntrans49.439.9-174.6-65.7-22.7000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.83Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.5Å; H92-D118 IonicContact CE1-OD2 2.77Å; H92-D118 IonicContact CG-OD1 3.68Å; H92-D118 IonicContact CG-OD2 3.35Å; H92-D118 IonicContact ND1-OD1 3.8Å; H92-D118 IonicContact ND1-OD2 3.21Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å; T93-D118 PolarHBondContact N-OD1 3.28Å; T93-D118 PolarHBondContact O-N 3.08Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.28Å
119G97.8Very high98.4Very high58 Ų5853.2 Ų53.260%0.59828%0.28SS*.THydrogen-bonded Turntrans78.68.5177.300000115.4Y117Y117-G119 PolarHBondContact O-N 3.38Å
120K98.6Very high98.4Very high161 Ų16155.4 Ų55.470%0.728%0.28SS*.EExtended strand (participates in β ladder)trans-115.4145.3175.7-61.8-178.1-177.3178.60110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.29Å; A116-K120 VanDerWaalsContact CB-O 3.29Å; A116-K120 WeakPolarHBondContact CB-O 3.13Å; Y117-K120 PolarHBondContact N-O 2.69Å; Y117-K120 PolarHBondContact O-N 3.43Å; Y117-K120 VanDerWaalsContact O-N 3.08Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.28Å; K120-Y122 PolarHBondContact O-N 2.84Å
121D98.8Very high98.4Very high130 Ų13052.8 Ų52.870%0.69528%0.277SS*.EExtended strand (participates in β ladder)trans-52.5135.1173.6-66.6-22.8000110.5A135D121-A135 HydrophobicContact CB-CB 4.4Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å
122Y98.8Very high98.5Very high9 Ų953.1 Ų53.14%0.03528%0.276CS..EExtended strand (participates in β ladder)trans-112.5-63.1178.9179.6-111.6000110.2L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.4Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.52Å; Y84-Y122 HydrophobicContact CE2-CD2 4.42Å; Y84-Y122 HydrophobicContact CE2-CE2 4.15Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.46Å; S115-Y122 WeakPolarHBondContact O-CB 3.04Å; S115-Y122 PolarHBondContact O-N 2.89Å; K120-Y122 PolarHBondContact O-N 2.84Å; Y122-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 PolarHBondContact O-N 2.94Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 3.17Å; Y122-A138 VanDerWaalsContact OH-O 3.11Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.3Å; Y122-A139 WeakPolarHBondContact O-CB 3.34Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.31Å; Y122-T142 PolarHBondContact OH-OG1 3.32Å
123I98.8Very high98.5Very high4 Ų455.1 Ų55.12%0.02129%0.293CS..EExtended strand (participates in β ladder)trans-150.6142.4179.4-162.4170.2000110.1Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.4Å; S115-I123 PolarHBondContact N-O 2.81Å; S115-I123 PolarHBondContact O-N 3.39Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.49Å; I123-W132 HydrophobicContact CD1-CE3 4.32Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; I123-T133 WeakPolarHBondContact CA-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.24Å; I123-Q143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CE3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.02Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å
124A98.8Very high98.5Very high28 Ų2856.1 Ų56.123%0.23130%0.301CS..EExtended strand (participates in β ladder)trans-136.6140.2178.400000111.6D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.56Å; D113-A124 WeakPolarHBondContact O-CA 3.35Å; Q114-A124 HydrophobicContact CB-CB 3.77Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; A124-T133 PolarHBondContact N-O 3.35Å; A124-T133 PolarHBondContact O-N 3.21Å
125L98.8Very high98.5Very high14 Ų1455 Ų557%0.07331%0.306CS..EExtended strand (participates in β ladder)trans-71.7127.1168.3-174.466.5000108.4D113 L129 W132 A152 W155 L159D113-L125 HydrophobicContact CB-CB 3.92Å; D113-L125 HydrophobicContact CB-CD2 4.22Å; D113-L125 PolarHBondContact O-N 3.19Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.8Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 3.95Å; L125-W132 HydrophobicContact CB-CH2 4.03Å; L125-W132 HydrophobicContact CB-CZ3 3.58Å; L125-W132 HydrophobicContact CD1-CD2 4.13Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; L125-A152 HydrophobicContact CD1-CB 3.89Å; L125-W155 HydrophobicContact CD2-CB 4Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å
126N98.7Very high98.5Very high43 Ų4356.7 Ų56.723%0.2331%0.314CS..  trans-70.9162.3179.6-67.2-29.4000111.1D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.63Å; N126-L129 PolarHBondContact O-N 2.82Å; N126-S131 WeakPolarHBondContact CB-O 3.45Å; N126-S131 PolarHBondContact N-O 3.36Å; N126-S131 PolarHBondContact ND2-O 2.88Å; N126-S131 PolarHBondContact ND2-OG 2.95Å; N126-T133 PolarHBondContact ND2-OG1 2.54Å; N126-T133 WeakPolarHBondContact OD1-CB 3.23Å; N126-T133 PolarHBondContact OD1-OG1 3.03Å
127E97.8Very high98.4Very high132 Ų13261 Ų6162%0.61734%0.339SS*.THydrogen-bonded Turntrans-58.5-21.2-179.6-67179.1-159.300113.7R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 3.42Å; R110-E127 IonicContact NH1-OE1 2.77Å; R110-E127 PolarHBondContact NH1-OE1 3.22Å; R110-E127 IonicContact NH1-OE2 3.75Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 2.99Å; R110-E127 PolarHBondContact NH2-OE1 2.61Å; E127-L129 PolarHBondContact O-N 3.11Å
128D97.8Very high98.4Very high79 Ų7960.8 Ų60.842%0.42234%0.339SS..THydrogen-bonded Turntrans-71.1-8.7174.470.23.9000114N126 R130 S131N126-D128 PolarHBondContact O-N 2.63Å; D128-R130 WeakPolarHBondContact O-CG 3.23Å; D128-R130 PolarHBondContact O-N 2.83Å; D128-R130 PolarHBondContact OD1-N 2.61Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.96Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 VanDerWaalsContact OD1-OG 3.14Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.23Å
129L98.1Very high98.4Very high11 Ų1157.7 Ų57.76%0.05832%0.322CS..SBendtrans53.229.9-175.3-52.5-178000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.2Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.8Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 2.82Å; E127-L129 PolarHBondContact O-N 3.11Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 4.24Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.32Å
130R97.8Very high98.4Very high167 Ų16758.5 Ų58.563%0.6331%0.311SS*.SBendtrans-136.8-31-173.8-71.4169-175.4-103.114.4112.8D128 A152 R156D128-R130 WeakPolarHBondContact O-CG 3.23Å; D128-R130 PolarHBondContact O-N 2.83Å; D128-R130 PolarHBondContact OD1-N 2.61Å; R130-A152 WeakPolarHBondContact O-CB 3.46Å; R130-R156 VanDerWaalsContact CZ-NH1 3.27Å
131S98.1Very high98.4Very high41 Ų4153.7 Ų53.729%0.28729%0.292SS..  trans-118.9161.8-176.764.10000111.8N126 D128N126-S131 WeakPolarHBondContact CB-O 3.45Å; N126-S131 PolarHBondContact N-O 3.36Å; N126-S131 PolarHBondContact ND2-O 2.88Å; N126-S131 PolarHBondContact ND2-OG 2.95Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.96Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 VanDerWaalsContact OD1-OG 3.14Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.23Å
132W98.8Very high98.4Very high10 Ų1048.3 Ų48.34%0.03826%0.264CS..EExtended strand (participates in β ladder)trans-118.1144.7-177.7-59.692000110.9I123 A124 L125 Q143 W146 E151 A152I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.49Å; I123-W132 HydrophobicContact CD1-CE3 4.32Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; L125-W132 HydrophobicContact CB-CE3 3.95Å; L125-W132 HydrophobicContact CB-CH2 4.03Å; L125-W132 HydrophobicContact CB-CZ3 3.58Å; L125-W132 HydrophobicContact CD1-CD2 4.13Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 PolarHBondContact O-NE2 2.77Å; W132-W146 AromaticContact CD2-CE3 3.82Å; W132-W146 HydrophobicContact CD2-CE3 3.82Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.71Å; W132-W146 HydrophobicContact CE3-CE3 3.71Å; W132-W146 AromaticContact CE3-CZ3 3.73Å; W132-W146 HydrophobicContact CE3-CZ3 3.73Å; W132-W146 AromaticContact CH2-CE3 3.42Å; W132-W146 HydrophobicContact CH2-CE3 3.42Å; W132-W146 VanDerWaalsContact CH2-CE3 3.42Å; W132-W146 HydrophobicContact CH2-CH2 4.43Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.37Å; W132-W146 AromaticContact CZ2-CE3 3.51Å; W132-W146 HydrophobicContact CZ2-CE3 3.51Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.54Å; W132-W146 HydrophobicContact CZ3-CE3 3.54Å; W132-W146 HydrophobicContact CZ3-CH2 4.41Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; W132-E151 HydrophobicContact CZ2-CB 4.23Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å
133T98.8Very high98.4Very high79 Ų7949.8 Ų49.849%0.48527%0.271SS..EExtended strand (participates in β ladder)trans-105.2116.8165-66.80000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.35Å; A124-T133 PolarHBondContact N-O 3.35Å; A124-T133 PolarHBondContact O-N 3.21Å; N126-T133 PolarHBondContact ND2-OG1 2.54Å; N126-T133 WeakPolarHBondContact OD1-CB 3.23Å; N126-T133 PolarHBondContact OD1-OG1 3.03Å
134A98.7Very high98.4Very high21 Ų2157 Ų5717%0.17430%0.298CS..EExtended strand (participates in β ladder)trans-96.3130.917500000110.3A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.39Å
135A98.5Very high98.4Very high59 Ų5960.9 Ų60.949%0.48831%0.31SS..SBendtrans-73.5-30.9-175.900000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.4Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 PolarHBondContact O-N 2.94Å
136D98.4Very high98.3Very high53 Ų5363.2 Ų63.228%0.28332%0.317SS..SBendtrans-151.3-175.5-178.466.228.8000113Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.19Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 PolarHBondContact OH-OD2 3.43Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.75Å; D136-A138 WeakPolarHBondContact OD1-CA 3.06Å; D136-A138 WeakPolarHBondContact OD1-CB 3.41Å; D136-A138 PolarHBondContact OD1-N 3.31Å; D136-A139 PolarHBondContact O-N 2.81Å; D136-A139 PolarHBondContact OD1-N 2.71Å; D136-Q140 WeakPolarHBondContact O-CG 3.44Å; D136-Q140 PolarHBondContact O-N 2.91Å
137T98.3Very high98.3Very high107 Ų10765.8 Ų65.866%0.65633%0.328SS*.Hα-helixtrans-66.6-27.4-17953.30000113.5
138A98.1Very high98.4Very high6 Ų663.7 Ų63.75%0.0533%0.334CS..Hα-helixtrans-73.6-39.6174.600000110.8Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.9Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 3.17Å; Y122-A138 VanDerWaalsContact OH-O 3.11Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.75Å; D136-A138 WeakPolarHBondContact OD1-CA 3.06Å; D136-A138 WeakPolarHBondContact OD1-CB 3.41Å; D136-A138 PolarHBondContact OD1-N 3.31Å; A138-Q140 VanDerWaalsContact C-N 3.34Å; A138-I141 WeakPolarHBondContact O-CB 3.31Å; A138-I141 PolarHBondContact O-N 3.42Å
139A98.5Very high98.4Very high0 Ų062.4 Ų62.40%033%0.334CS..Hα-helixtrans-64.3-35.8172.300000112.8Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.3Å; Y122-A139 WeakPolarHBondContact O-CB 3.34Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 PolarHBondContact O-N 2.81Å; D136-A139 PolarHBondContact OD1-N 2.71Å; A139-I141 PolarHBondContact O-N 2.72Å; A139-T142 WeakPolarHBondContact O-CA 3.37Å; A139-T142 WeakPolarHBondContact O-CB 3.28Å; A139-T142 PolarHBondContact O-N 2.79Å; A139-Q143 PolarHBondContact O-N 3.39Å
140Q98.7Very high98.4Very high75 Ų7569.5 Ų69.535%0.3536%0.36SS..Hα-helixtrans-59.9-28.3174.3-73.6173.39.300113A134 D136 A138 T142 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.44Å; D136-Q140 PolarHBondContact O-N 2.91Å; A138-Q140 VanDerWaalsContact C-N 3.34Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.21Å; Q140-R144 PolarHBondContact O-N 2.92Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.3Very high98.4Very high60 Ų6063.9 Ų63.931%0.30834%0.341SS..Hα-helixtrans-65.1-42.7173.8-59.9169.7000110.1Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.14Å; Y83-I141 HydrophobicContact CE1-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.31Å; Y83-I141 HydrophobicContact CE2-CG2 4.17Å; Y83-I141 HydrophobicContact CG-CD1 4.27Å; A138-I141 WeakPolarHBondContact O-CB 3.31Å; A138-I141 PolarHBondContact O-N 3.42Å; A139-I141 PolarHBondContact O-N 2.72Å; I141-K145 WeakPolarHBondContact O-CG 3.15Å; I141-K145 PolarHBondContact O-N 3.21Å
142T98.3Very high98.4Very high17 Ų1762.3 Ų62.310%0.10433%0.33CS..Hα-helixtrans-69.1-44.3176.9-650000111.2Y122 I123 A139 Q140 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.31Å; Y122-T142 PolarHBondContact OH-OG1 3.32Å; I123-T142 HydrophobicContact CD1-CG2 4.24Å; A139-T142 WeakPolarHBondContact O-CA 3.37Å; A139-T142 WeakPolarHBondContact O-CB 3.28Å; A139-T142 PolarHBondContact O-N 2.79Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.29Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.36Å; T142-W146 HydrophobicContact CG2-CD2 3.81Å; T142-W146 HydrophobicContact CG2-CE3 4.3Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CH2 4.48Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 PolarHBondContact O-N 3.34Å
143Q98.6Very high98.4Very high40 Ų4067.3 Ų67.319%0.18735%0.354CS..Hα-helixtrans-50.5-52.7174.8176.8175.711.800111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.9Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 PolarHBondContact O-NE2 2.77Å; A134-Q143 HydrophobicContact CB-CB 4.39Å; A139-Q143 PolarHBondContact O-N 3.39Å; Q143-K145 VanDerWaalsContact C-N 3.26Å; Q143-K145 PolarHBondContact O-N 3.4Å; Q143-W146 PolarHBondContact O-N 3.34Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 3.27Å; Q143-E147 WeakPolarHBondContact O-CB 3.06Å; Q143-E147 WeakPolarHBondContact O-CG 3.42Å; Q143-E147 PolarHBondContact O-N 2.9Å
144R98.6Very high98.3Very high156 Ų15669.3 Ų69.359%0.58936%0.358SS*.Hα-helixtrans-59.3-36.4179.6-69.3171-166151.98.4112.7Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.21Å; Q140-R144 PolarHBondContact O-N 2.92Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.29Å; R144-A148 WeakPolarHBondContact O-CB 3.39Å; R144-A148 PolarHBondContact O-N 3.18Å; R144-A148 VanDerWaalsContact O-N 3.1Å
145K98.1Very high98.3Very high109 Ų10970.5 Ų70.547%0.47436%0.358SS..Hα-helixtrans-68.5-44.5176.9-70.6175.5-179.5-1780111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.84Å; I141-K145 WeakPolarHBondContact O-CG 3.15Å; I141-K145 PolarHBondContact O-N 3.21Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.36Å; Q143-K145 VanDerWaalsContact C-N 3.26Å; Q143-K145 PolarHBondContact O-N 3.4Å; K145-A148 PolarHBondContact O-N 3.06Å; K145-A149 WeakPolarHBondContact O-CB 3.44Å; K145-A149 PolarHBondContact O-N 3.08Å
146W98.3Very high98.3Very high62 Ų6271.1 Ų71.124%0.23535%0.348CS..Hα-helixtrans-69.2-36.6-179.7-742.9000112.5I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 4Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CE3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.02Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å; W132-W146 AromaticContact CD2-CE3 3.82Å; W132-W146 HydrophobicContact CD2-CE3 3.82Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.71Å; W132-W146 HydrophobicContact CE3-CE3 3.71Å; W132-W146 AromaticContact CE3-CZ3 3.73Å; W132-W146 HydrophobicContact CE3-CZ3 3.73Å; W132-W146 AromaticContact CH2-CE3 3.42Å; W132-W146 HydrophobicContact CH2-CE3 3.42Å; W132-W146 VanDerWaalsContact CH2-CE3 3.42Å; W132-W146 HydrophobicContact CH2-CH2 4.43Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.37Å; W132-W146 AromaticContact CZ2-CE3 3.51Å; W132-W146 HydrophobicContact CZ2-CE3 3.51Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.54Å; W132-W146 HydrophobicContact CZ3-CE3 3.54Å; W132-W146 HydrophobicContact CZ3-CH2 4.41Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; T142-W146 HydrophobicContact CG2-CD2 3.81Å; T142-W146 HydrophobicContact CG2-CE3 4.3Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CH2 4.48Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 PolarHBondContact O-N 3.34Å; Q143-W146 PolarHBondContact O-N 3.34Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.19Å; W146-R150 WeakPolarHBondContact O-CA 3.19Å; W146-R150 PolarHBondContact O-N 3.02Å; W146-E151 HydrophobicContact CB-CB 3.97Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CG 4.48Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.79Å; W146-E151 PolarHBondContact O-N 3.39Å
147E98.4Very high98.3Very high97 Ų9771.7 Ų71.745%0.45336%0.36SS..Hα-helixtrans-63.8-46.3171.7-73.2170.2173.300111.4Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 3.27Å; Q143-E147 WeakPolarHBondContact O-CB 3.06Å; Q143-E147 WeakPolarHBondContact O-CG 3.42Å; Q143-E147 PolarHBondContact O-N 2.9Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 2.91Å; E147-R150 PolarHBondContact O-N 2.99Å; E147-R150 VanDerWaalsContact O-N 3.14Å
148A98.4Very high98.3Very high89 Ų8969 Ų6974%0.73634%0.338SS*.Hα-helixtrans-62.9-34.317700000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.39Å; R144-A148 PolarHBondContact O-N 3.18Å; R144-A148 VanDerWaalsContact O-N 3.1Å; K145-A148 PolarHBondContact O-N 3.06Å
149A98.1Very high98.3Very high51 Ų5168.8 Ų68.842%0.42134%0.336SS..THydrogen-bonded Turntrans-88-2.8177.200000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.44Å; K145-A149 PolarHBondContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.19Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 2.91Å; A149-E151 VanDerWaalsContact C-N 3.27Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 2.82Å
150R97.9Very high98.3Very high160 Ų16073.1 Ų73.160%0.60436%0.356SS*.THydrogen-bonded Turntrans53.939.4-176.4-56.3-179.4173.6-153.93.3113.8W146 E147 A152 E153W146-R150 WeakPolarHBondContact O-CA 3.19Å; W146-R150 PolarHBondContact O-N 3.02Å; E147-R150 PolarHBondContact O-N 2.99Å; E147-R150 VanDerWaalsContact O-N 3.14Å; R150-A152 PolarHBondContact O-N 2.92Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 IonicContact NH1-OE1 3.31Å; R150-E153 PolarHBondContact NH1-OE1 2.82Å; R150-E153 IonicContact NH1-OE2 3.74Å; R150-E153 WeakPolarHBondContact O-CB 3.47Å; R150-E153 PolarHBondContact O-N 2.82Å
151E98Very high98.3Very high50 Ų5070.6 Ų70.623%0.23435%0.35CS..Hα-helixtrans-59-33.3-177.5-65.9-70.5-178.400112.7W132 W146 A149 E153 Q154 W155W132-E151 HydrophobicContact CZ2-CB 4.23Å; W146-E151 HydrophobicContact CB-CB 3.97Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CG 4.48Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.79Å; W146-E151 PolarHBondContact O-N 3.39Å; A149-E151 VanDerWaalsContact C-N 3.27Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 2.82Å; E151-E153 PolarHBondContact O-N 2.86Å; E151-Q154 WeakPolarHBondContact O-CB 3.44Å; E151-Q154 PolarHBondContact O-N 3.11Å; E151-Q154 VanDerWaalsContact O-N 3.09Å; E151-Q154 PolarHBondContact OE2-NE2 2.7Å; E151-W155 PolarHBondContact O-N 3.24Å
152A98.4Very high98.3Very high8 Ų870.3 Ų70.37%0.06635%0.351CS..Hα-helixtrans-59.6-33.1177.300000112.7L125 R130 W132 R150 Q154 W155 R156L125-A152 HydrophobicContact CD1-CB 3.89Å; R130-A152 WeakPolarHBondContact O-CB 3.46Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; R150-A152 PolarHBondContact O-N 2.92Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 2.98Å; A152-W155 PolarHBondContact O-N 3.11Å; A152-R156 WeakPolarHBondContact O-CB 3.42Å; A152-R156 PolarHBondContact O-N 3.06Å
153E98.2Very high98.3Very high115 Ų11569.5 Ų69.554%0.53735%0.346SS..Hα-helixtrans-66.5-37.5177.2-64.1178.4-172.300111.4R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 IonicContact NH1-OE1 3.31Å; R150-E153 PolarHBondContact NH1-OE1 2.82Å; R150-E153 IonicContact NH1-OE2 3.74Å; R150-E153 WeakPolarHBondContact O-CB 3.47Å; R150-E153 PolarHBondContact O-N 2.82Å; E151-E153 PolarHBondContact O-N 2.86Å; E153-A157 PolarHBondContact O-N 3.42Å; E153-A157 VanDerWaalsContact O-N 3.1Å
154Q97.8Very high98.3Very high121 Ų12168 Ų6857%0.56534%0.34SS*.Hα-helixtrans-69.1-45.8177.1-60.1-177.34600111.2E151 A152 A157 Y158E151-Q154 WeakPolarHBondContact O-CB 3.44Å; E151-Q154 PolarHBondContact O-N 3.11Å; E151-Q154 VanDerWaalsContact O-N 3.09Å; E151-Q154 PolarHBondContact OE2-NE2 2.7Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 2.98Å; Q154-A157 PolarHBondContact O-N 2.65Å; Q154-Y158 PolarHBondContact O-N 3.23Å
155W98.3Very high98.3Very high46 Ų4666.5 Ų66.517%0.17434%0.339CS..Hα-helixtrans-62.7-43.2177-82.7107.3000112.4W96 Y98 D113 L125 E151 A152 A157 Y158 L159W96-W155 AromaticContact CH2-CH2 3.29Å; W96-W155 HydrophobicContact CH2-CH2 3.29Å; W96-W155 AromaticContact CH2-CZ2 3.32Å; W96-W155 HydrophobicContact CH2-CZ2 3.32Å; W96-W155 HydrophobicContact CH2-CZ3 4.49Å; W96-W155 AromaticContact CZ2-CE2 3.98Å; W96-W155 AromaticContact CZ2-CH2 3.19Å; W96-W155 HydrophobicContact CZ2-CH2 3.19Å; W96-W155 AromaticContact CZ2-CZ2 3.11Å; W96-W155 HydrophobicContact CZ2-CZ2 3.11Å; W96-W155 HydrophobicContact CZ2-CZ3 4.15Å; Y98-W155 HydrophobicContact CD2-CH2 4.42Å; Y98-W155 AromaticContact CD2-CZ3 3.99Å; Y98-W155 HydrophobicContact CD2-CZ3 3.99Å; Y98-W155 HydrophobicContact CG-CH2 4.31Å; Y98-W155 HydrophobicContact CG-CZ3 4.07Å; D113-W155 HydrophobicContact CB-CD2 4.37Å; D113-W155 HydrophobicContact CB-CE3 4.43Å; D113-W155 VanDerWaalsContact OD2-CD1 3.24Å; D113-W155 VanDerWaalsContact OD2-CG 3.29Å; D113-W155 PolarHBondContact OD2-NE1 2.82Å; D113-W155 VanDerWaalsContact OD2-NE1 3.07Å; L125-W155 HydrophobicContact CD2-CB 4Å; E151-W155 PolarHBondContact O-N 3.24Å; A152-W155 PolarHBondContact O-N 3.11Å; W155-A157 VanDerWaalsContact C-N 3.32Å; W155-A157 PolarHBondContact O-N 2.88Å; W155-Y158 AromaticContact CE3-CD1 3.97Å; W155-Y158 HydrophobicContact CE3-CD1 3.97Å; W155-Y158 AromaticContact CZ3-CD1 3.71Å; W155-Y158 HydrophobicContact CZ3-CD1 3.71Å; W155-Y158 HydrophobicContact CZ3-CE1 4.11Å; W155-Y158 HydrophobicContact CZ3-CG 4.38Å; W155-Y158 PolarHBondContact O-N 3.03Å; W155-L159 WeakPolarHBondContact O-CB 3.38Å; W155-L159 WeakPolarHBondContact O-CG 3.4Å; W155-L159 PolarHBondContact O-N 2.61Å
156R98.5Very high98.3Very high72 Ų7263.6 Ų63.627%0.27233%0.326SS..Hα-helixtrans-58.1-45.2174.3-174.3174.3-179.5-145.8-10112.1L129 R130 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 4.24Å; R130-R156 VanDerWaalsContact CZ-NH1 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.42Å; A152-R156 PolarHBondContact O-N 3.06Å; R156-Y158 VanDerWaalsContact C-N 3.33Å; R156-Y158 PolarHBondContact O-N 3.35Å; R156-L159 PolarHBondContact O-N 2.88Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 VanDerWaalsContact CZ-OE1 3.31Å; R156-E160 IonicContact CZ-OE2 3.75Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.43Å; R156-E160 PolarHBondContact NE-OE1 2.81Å; R156-E160 IonicContact NE-OE2 3.37Å; R156-E160 PolarHBondContact NE-OE2 2.94Å; R156-E160 IonicContact NH2-OE1 3.89Å; R156-E160 PolarHBondContact NH2-OE1 3Å; R156-E160 IonicContact NH2-OE2 3.52Å; R156-E160 WeakPolarHBondContact O-CB 3.28Å; R156-E160 PolarHBondContact O-N 2.82Å
157A98.6Very high98.3Very high65 Ų6560.7 Ų60.754%0.53731%0.314SS..Hα-helixtrans-61.7-40.2177.600000112.5E153 Q154 W155 G161E153-A157 PolarHBondContact O-N 3.42Å; E153-A157 VanDerWaalsContact O-N 3.1Å; Q154-A157 PolarHBondContact O-N 2.65Å; W155-A157 VanDerWaalsContact C-N 3.32Å; W155-A157 PolarHBondContact O-N 2.88Å; A157-G161 PolarHBondContact O-N 3.22Å; A157-G161 VanDerWaalsContact O-N 3.07Å
158Y98.4Very high98.3Very high51 Ų5162 Ų6220%0.232%0.315CS..Iπ-helixtrans-65-48.1173.9171.2-97.9000112.1Y98 Q154 W155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CE2-CE1 4.01Å; Q154-Y158 PolarHBondContact O-N 3.23Å; W155-Y158 AromaticContact CE3-CD1 3.97Å; W155-Y158 HydrophobicContact CE3-CD1 3.97Å; W155-Y158 AromaticContact CZ3-CD1 3.71Å; W155-Y158 HydrophobicContact CZ3-CD1 3.71Å; W155-Y158 HydrophobicContact CZ3-CE1 4.11Å; W155-Y158 HydrophobicContact CZ3-CG 4.38Å; W155-Y158 PolarHBondContact O-N 3.03Å; R156-Y158 VanDerWaalsContact C-N 3.33Å; R156-Y158 PolarHBondContact O-N 3.35Å; Y158-G161 CarbonylContact O-C 3.48Å; Y158-G161 PolarHBondContact O-N 2.73Å; Y158-T162 HydrophobicContact CD2-CG2 3.94Å; Y158-T162 HydrophobicContact CE2-CG2 3.74Å; Y158-T162 PolarHBondContact O-N 3.35Å; Y158-T162 VanDerWaalsContact O-N 3.08Å; Y158-C163 HydrophobicContact CD1-CB 4.36Å; Y158-C163 HydrophobicContact CE1-CB 3.91Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 3.03Å
159L98.6Very high98.2Very high0 Ų063.3 Ų63.30%030%0.301CS..Iπ-helixtrans-69.9-38.8-174.3-69.4170.8000112.7G99 L125 L129 W155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.15Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; W155-L159 WeakPolarHBondContact O-CB 3.38Å; W155-L159 WeakPolarHBondContact O-CG 3.4Å; W155-L159 PolarHBondContact O-N 2.61Å; R156-L159 PolarHBondContact O-N 2.88Å; L159-V164 WeakPolarHBondContact O-CG2 2.96Å
160E98.3Very high98.2Very high92 Ų9260.9 Ų60.943%0.4328%0.281SS..Iπ-helixtrans-80.2-24.6176.6-69.4179.9168.300113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.37Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L129-E160 HydrophobicContact CD1-CG 4.32Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 VanDerWaalsContact CZ-OE1 3.31Å; R156-E160 IonicContact CZ-OE2 3.75Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.43Å; R156-E160 PolarHBondContact NE-OE1 2.81Å; R156-E160 IonicContact NE-OE2 3.37Å; R156-E160 PolarHBondContact NE-OE2 2.94Å; R156-E160 IonicContact NH2-OE1 3.89Å; R156-E160 PolarHBondContact NH2-OE1 3Å; R156-E160 IonicContact NH2-OE2 3.52Å; R156-E160 WeakPolarHBondContact O-CB 3.28Å; R156-E160 PolarHBondContact O-N 2.82Å
161G98.3Very high98.2Very high22 Ų2254 Ų5423%0.22726%0.256CS..Iπ-helixtrans-107.6-91.5-177.900000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.22Å; A157-G161 VanDerWaalsContact O-N 3.07Å; Y158-G161 CarbonylContact O-C 3.48Å; Y158-G161 PolarHBondContact O-N 2.73Å; G161-C163 VanDerWaalsContact C-N 3.32Å; G161-C163 PolarHBondContact O-N 2.81Å; G161-V164 PolarHBondContact O-N 2.83Å; G161-V164 VanDerWaalsContact O-N 3.13Å; G161-E165 WeakPolarHBondContact O-CG 3.38Å; G161-E165 PolarHBondContact O-N 3.02Å
162T98.2Very high98.2Very high54 Ų5457.5 Ų57.533%0.33127%0.273SS..Iπ-helixtrans-53.2-44.6-171-57.40000113Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.94Å; Y158-T162 HydrophobicContact CE2-CG2 3.74Å; Y158-T162 PolarHBondContact O-N 3.35Å; Y158-T162 VanDerWaalsContact O-N 3.08Å; T162-V164 PolarHBondContact O-N 3.3Å; T162-E165 PolarHBondContact O-N 3.21Å; T162-W166 WeakPolarHBondContact O-CB 3.35Å; T162-W166 PolarHBondContact O-N 3.31Å
163C98.6Very high98.1Very high0 Ų059.5 Ų59.50%028%0.282CS..Hα-helixtrans-60.4-49.2-179.7-170.90000111.5M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.31Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.38Å; C100-C163 PolarHBondContact N-SG 3.47Å; C100-C163 WeakPolarHBondContact SG-CB 3.35Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.9Å; Y158-C163 HydrophobicContact CD1-CB 4.36Å; Y158-C163 HydrophobicContact CE1-CB 3.91Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 3.03Å; G161-C163 VanDerWaalsContact C-N 3.32Å; G161-C163 PolarHBondContact O-N 2.81Å; C163-W166 PolarHBondContact O-N 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 3.01Å
164V98.4Very high98Very high8 Ų854.1 Ų54.15%0.04826%0.258CS..Hα-helixtrans-62.6-44.9178.6175.90000111.7L102 L108 L159 G161 T162 L167 R168L102-V164 HydrophobicContact CD1-CG1 4.41Å; L102-V164 HydrophobicContact CD2-CB 4.19Å; L102-V164 HydrophobicContact CD2-CG1 3.75Å; L102-V164 HydrophobicContact CD2-CG2 3.79Å; L108-V164 HydrophobicContact CB-CG2 4.09Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å; L159-V164 WeakPolarHBondContact O-CG2 2.96Å; G161-V164 PolarHBondContact O-N 2.83Å; G161-V164 VanDerWaalsContact O-N 3.13Å; T162-V164 PolarHBondContact O-N 3.3Å; V164-L167 PolarHBondContact O-N 3.35Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.47Å
165E98.3Very high97.9Very high125 Ų12553.6 Ų53.658%0.58425%0.254SS*.Hα-helixtrans-60.7-46.5180-72.3174.7174.600111.9G161 T162 R169G161-E165 WeakPolarHBondContact O-CG 3.38Å; G161-E165 PolarHBondContact O-N 3.02Å; T162-E165 PolarHBondContact O-N 3.21Å; E165-R169 PolarHBondContact O-N 2.89Å; E165-R169 VanDerWaalsContact O-N 3.1Å
166W98.3Very high97.6Very high48 Ų4859.8 Ų59.818%0.18229%0.285CS..Hα-helixtrans-69.9-41.2179.2-81.898000112.5M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.44Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CZ2 4.43Å; Y58-W166 AromaticContact CE2-CZ3 3.71Å; Y58-W166 HydrophobicContact CE2-CZ3 3.71Å; T162-W166 WeakPolarHBondContact O-CB 3.35Å; T162-W166 PolarHBondContact O-N 3.31Å; C163-W166 PolarHBondContact O-N 3.31Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.88Å; W166-R169 WeakPolarHBondContact O-CB 3.4Å; W166-R169 PolarHBondContact O-N 3.47Å; W166-Y170 HydrophobicContact CB-CE2 4.11Å; W166-Y170 HydrophobicContact CE3-CD1 4.43Å; W166-Y170 AromaticContact CE3-CE1 3.53Å; W166-Y170 HydrophobicContact CE3-CE1 3.53Å; W166-Y170 HydrophobicContact CE3-CE2 4.23Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 AromaticContact CZ3-CE1 3.88Å; W166-Y170 HydrophobicContact CZ3-CE1 3.88Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.3Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 3.13Å
167L98.6Very high97.3Very high0 Ų060 Ų600%029%0.294CS..Hα-helixtrans-60-44.2175.8174.451.4000111.2H2 M4 V27 L102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.41Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.99Å; M4-L167 HydrophobicContact CB-CG 4.23Å; M4-L167 HydrophobicContact CE-CB 4.33Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.24Å; L102-L167 HydrophobicContact CB-CD2 4.48Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.67Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.6Å; L102-L167 HydrophobicContact CG-CG 4.28Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 3.01Å; V164-L167 PolarHBondContact O-N 3.35Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.43Å; L167-Y170 PolarHBondContact O-N 3.06Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.84Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 3.36Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.38Å; L167-L171 PolarHBondContact O-N 2.95Å
168R97.8Very high97.1Very high124 Ų12457.1 Ų57.147%0.46827%0.269SS..Hα-helixtrans-60-43.2174.5-72.7175.3-177.9169.21.1112.4L102 G106 V164 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.95Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 3.1Å; G106-R168 VanDerWaalsContact O-NE 3.07Å; G106-R168 PolarHBondContact O-NH2 2.84Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.47Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.88Å; R168-L171 PolarHBondContact O-N 3.47Å; R168-E172 PolarHBondContact O-N 2.94Å
169R97.6Very high96.8Very high117 Ų11759 Ų5944%0.44228%0.28SS..Hα-helixtrans-60.5-44.9175.9178.4179.1173.798.9-6.3111.4E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.81Å; E54-R169 IonicContact OE1-NE 2.8Å; E54-R169 PolarHBondContact OE1-NE 3.21Å; E54-R169 IonicContact OE1-NH2 3.49Å; E54-R169 PolarHBondContact OE1-NH2 2.81Å; E54-R169 IonicContact OE2-CZ 2.94Å; E54-R169 IonicContact OE2-NE 2.7Å; E54-R169 PolarHBondContact OE2-NE 3.31Å; E54-R169 IonicContact OE2-NH2 2.79Å; E54-R169 PolarHBondContact OE2-NH2 3.21Å; E165-R169 PolarHBondContact O-N 2.89Å; E165-R169 VanDerWaalsContact O-N 3.1Å; W166-R169 WeakPolarHBondContact O-CB 3.4Å; W166-R169 PolarHBondContact O-N 3.47Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.43Å; R169-E172 PolarHBondContact O-N 2.77Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.1Å; R169-N173 PolarHBondContact O-ND2 3Å; R169-N173 PolarHBondContact O-OD1 2.97Å
170Y98.1Very high96.5Very high1 Ų166.2 Ų66.20%0.00431%0.307CS..Hα-helixtrans-66.8-39.9178.7-62.1-31.1000112.6M4 V27 F32 W50 V51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.61Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.45Å; F32-Y170 AromaticContact CE2-CE2 3.87Å; F32-Y170 HydrophobicContact CE2-CE2 3.87Å; F32-Y170 HydrophobicContact CZ-CD2 4.48Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å; W50-Y170 HydrophobicContact CE3-CD1 4.15Å; W50-Y170 HydrophobicContact CE3-CG 4.4Å; W50-Y170 HydrophobicContact CH2-CD1 4.48Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.08Å; W50-Y170 AromaticContact CZ3-CD1 3.53Å; W50-Y170 HydrophobicContact CZ3-CD1 3.53Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 HydrophobicContact CZ3-CE1 4.2Å; W50-Y170 AromaticContact CZ3-CG 3.53Å; W50-Y170 HydrophobicContact CZ3-CG 3.53Å; V51-Y170 HydrophobicContact CG2-CE1 4.36Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.2Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 3.38Å; W166-Y170 HydrophobicContact CB-CE2 4.11Å; W166-Y170 HydrophobicContact CE3-CD1 4.43Å; W166-Y170 AromaticContact CE3-CE1 3.53Å; W166-Y170 HydrophobicContact CE3-CE1 3.53Å; W166-Y170 HydrophobicContact CE3-CE2 4.23Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 AromaticContact CZ3-CE1 3.88Å; W166-Y170 HydrophobicContact CZ3-CE1 3.88Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.3Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 3.13Å; L167-Y170 PolarHBondContact O-N 3.06Å; Y170-E172 VanDerWaalsContact C-N 3.28Å; Y170-E172 PolarHBondContact O-N 3.28Å; Y170-N173 PolarHBondContact O-N 2.91Å; Y170-G174 PolarHBondContact O-N 2.76Å; Y170-L178 WeakPolarHBondContact O-CD1 3.49Å
171L97.4Very high96.3Very high15 Ų1563.1 Ų63.18%0.07930%0.298CS..Hα-helixtrans-62.4-35.3174.9-70.6169.5000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.93Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.45Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.84Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 3.36Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.38Å; L167-L171 PolarHBondContact O-N 2.95Å; R168-L171 PolarHBondContact O-N 3.47Å; L171-K175 VanDerWaalsContact O-CA 3.28Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 3.24Å; L171-L178 HydrophobicContact CD2-CB 4.11Å; L171-L178 HydrophobicContact CD2-CD1 4.4Å; L171-Q179 PolarHBondContact O-NE2 3.41Å
172E97Very high96.2Very high124 Ų12465.3 Ų65.358%0.57930%0.302SS*.Hα-helixtrans-72.2-48.9174.3-173.459.3-155.300111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.94Å; R169-E172 PolarHBondContact O-N 2.77Å; Y170-E172 VanDerWaalsContact C-N 3.28Å; Y170-E172 PolarHBondContact O-N 3.28Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.42Å; E172-K175 WeakPolarHBondContact O-CB 3.42Å; E172-K175 PolarHBondContact O-N 3.48Å
173N97.3Very high96.2Very high49 Ų4967.2 Ų67.226%0.26231%0.307SS..Hα-helixtrans-60.3-39.8179.6-69.2-6.8000112.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.38Å; Q53-N173 VanDerWaalsContact NE2-CB 3.26Å; Q53-N173 PolarHBondContact NE2-ND2 2.87Å; Q53-N173 PolarHBondContact NE2-OD1 3.15Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.15Å; E54-N173 PolarHBondContact OE1-ND2 2.74Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.1Å; R169-N173 PolarHBondContact O-ND2 3Å; R169-N173 PolarHBondContact O-OD1 2.97Å; Y170-N173 PolarHBondContact O-N 2.91Å
174G96.6Very high96.1Very high3 Ų367.6 Ų67.63%0.03131%0.309CS..THydrogen-bonded Turntrans-102.215.6-175.400000114Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.76Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.42Å; G174-E176 PolarHBondContact O-N 2.89Å; G174-T177 PolarHBondContact O-N 2.95Å; G174-T177 PolarHBondContact O-OG1 3.17Å; G174-L178 PolarHBondContact O-N 2.87Å
175K95.3Very high96.1Very high109 Ų10974.6 Ų74.647%0.47434%0.339SS..Hα-helixtrans-49.2-39.1-170.3-178.7173.5-175.1178.80114.7L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.28Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 3.24Å; E172-K175 WeakPolarHBondContact O-CB 3.42Å; E172-K175 PolarHBondContact O-N 3.48Å; K175-T177 PolarHBondContact O-N 3.43Å; K175-Q179 HydrophobicContact CG-CB 4.35Å; K175-Q179 HydrophobicContact CG-CG 4.33Å; K175-Q179 WeakPolarHBondContact O-CB 3.46Å; K175-Q179 PolarHBondContact O-N 3.04Å
176E92Very high96.2Very high177 Ų17770.3 Ų70.383%0.82732%0.322SS*.Hα-helixtrans-63.6-24.5180-62.6-174.1165.100113.6G174G174-E176 PolarHBondContact O-N 2.89Å
177T92.3Very high96.2Very high76 Ų7671.8 Ų71.847%0.46633%0.33SS..Hα-helixtrans-109.7-48.6-177.854.20000112.3G174 K175G174-T177 PolarHBondContact O-N 2.95Å; G174-T177 PolarHBondContact O-OG1 3.17Å; K175-T177 PolarHBondContact O-N 3.43Å
178L93.9Very high96.2Very high4 Ų472.9 Ų72.92%0.02134%0.337CS..Hα-helixtrans-77.9-26.1-172.6-62.9174.3000113.7H2 V27 T30 W50 Y170 L171 G174H2-L178 PolarHBondContact CE1-O 3.19Å; V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.16Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.07Å; T30-L178 HydrophobicContact CG2-CD2 4.06Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.41Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CG 4.44Å; Y170-L178 WeakPolarHBondContact O-CD1 3.49Å; L171-L178 HydrophobicContact CD2-CB 4.11Å; L171-L178 HydrophobicContact CD2-CD1 4.4Å; G174-L178 PolarHBondContact O-N 2.87Å
179Q91.9Very high96.2Very high92 Ų9268.5 Ų68.543%0.4332%0.324SS..THydrogen-bonded Turntrans-103.216.6179.4-58.6-176.930.300112.4L171 K175L171-Q179 PolarHBondContact O-NE2 3.41Å; K175-Q179 HydrophobicContact CG-CB 4.35Å; K175-Q179 HydrophobicContact CG-CG 4.33Å; K175-Q179 WeakPolarHBondContact O-CB 3.46Å; K175-Q179 PolarHBondContact O-N 3.04Å
180R92.4Very high96.2Very high150 Ų15065.2 Ų65.257%0.56631%0.314SS*.  trans-112.8128.7177.6-177.7179.5175.6-160.5-9109.4E182 Y208R180-E182 IonicContact CZ-OE1 2.61Å; R180-E182 IonicContact NH1-OE1 3.49Å; R180-E182 IonicContact NH2-OE1 3.58Å; R180-Y208 WeakPolarHBondContact O-CD1 3.27Å
181A95.1Very high96.2Very high28 Ų2869 Ų6923%0.23133%0.331CS..PPolyproline II helixtrans-91.7133165.200000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.53Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.26Å; A181-E263 HydrophobicContact CB-CG 4.17Å
182E96.1Very high96.1Very high67 Ų6773 Ų7331%0.31336%0.359SS..BIsolated β-bridgetrans-99121.1168.5-61.7-157.4162.400109.2R180 F207 Y208 T239 H262R180-E182 IonicContact CZ-OE1 2.61Å; R180-E182 IonicContact NH1-OE1 3.49Å; R180-E182 IonicContact NH2-OE1 3.58Å; E182-F207 WeakPolarHBondContact O-CA 3.48Å; E182-F207 WeakPolarHBondContact O-CB 3.2Å; E182-Y208 PolarHBondContact N-O 3.47Å; E182-Y208 PolarHBondContact O-N 3.11Å; E182-T239 VanDerWaalsContact OE2-CG2 3.3Å; E182-T239 WeakPolarHBondContact OE2-CG2 3.42Å; E182-H262 PolarHBondContact O-CE1 2.94Å
183H96.7Very high95.9Very high95 Ų9571.6 Ų71.644%0.4436%0.358SS..PPolyproline II helixtrans-71146-178.1-52.2-102.3000111.6K185 G264 L265H183-K185 PolarHBondContact O-N 3.47Å; H183-G264 PolarHBondContact CE1-O 3.18Å; H183-G264 PolarHBondContact ND1-O 2.86Å; H183-L265 HydrophobicContact CB-CD2 4.13Å; H183-L265 WeakPolarHBondContact ND1-CA 3.2Å; H183-L265 PolarHBondContact ND1-N 3.07Å
184P98.3Very high95.8Very high8 Ų871.8 Ų71.85%0.05236%0.363CS..PPolyproline II helixtrans-67130.7175.728.6-35.2000111.7T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.96Å; P184-T186 HydrophobicContact CG-CG2 4.19Å; P184-T186 PolarHBondContact O-N 2.79Å; P184-A204 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.21Å; P184-I212 HydrophobicContact CB-CD1 3.94Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.96Å; P184-H262 HydrophobicContact CG-CB 4Å; P184-L265 HydrophobicContact CG-CD1 3.87Å; P184-L265 HydrophobicContact CG-CG 4.24Å
185K98.4Very high95.6Very high154 Ų15479 Ų7967%0.6740%0.401SS*.EExtended strand (participates in β ladder)trans-78.4112.3163.4-62.9173.7-171166.70107.8H183 L205H183-K185 PolarHBondContact O-N 3.47Å; K185-L205 PolarHBondContact N-O 2.98Å; K185-L205 PolarHBondContact O-N 2.87Å
186T98.6Very high95.5Very high36 Ų3680.8 Ų80.822%0.22141%0.411CS..EExtended strand (participates in β ladder)trans-111.9142.5-17151.40000112.2P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.96Å; P184-T186 HydrophobicContact CG-CG2 4.19Å; P184-T186 PolarHBondContact O-N 2.79Å; T186-W203 WeakPolarHBondContact CA-O 3.39Å; T186-A204 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.37Å
187H98.5Very high95.7Very high78 Ų7876.7 Ų76.736%0.36139%0.392SS..EExtended strand (participates in β ladder)trans-159.4158.4172.264.2-75000110.4W203H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.25Å; H187-W203 AromaticContact CE1-CD1 3.91Å; H187-W203 AromaticContact CE1-CG 3.7Å; H187-W203 PolarHBondContact N-O 3.4Å; H187-W203 AromaticContact NE2-CD1 3.53Å; H187-W203 AromaticContact NE2-CG 3.78Å; H187-W203 PolarHBondContact O-N 2.77Å
188V98.7Very high96Very high23 Ų2373.1 Ų73.114%0.13937%0.37CS..EExtended strand (participates in β ladder)trans-108.9133.6174.8-178.90000109.1L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.4Å; V188-L200 HydrophobicContact CG1-CD2 4.44Å; V188-R201 CarbonylContact C-O 3.54Å; V188-R201 WeakPolarHBondContact CA-O 3.18Å; V188-C202 HydrophobicContact CG2-CB 4.47Å; V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.27Å; V188-W216 HydrophobicContact CG2-CH2 4.21Å; V188-L271 HydrophobicContact CG2-CB 3.86Å; V188-W273 HydrophobicContact CG1-CB 3.9Å
189T98.4Very high96.2Very high32 Ų3274 Ų7420%0.19638%0.375CS..EExtended strand (participates in β ladder)trans-111145.5173.950.70000109.7H191 L200 R201 W203T189-H191 PolarHBondContact OG1-NE2 3.41Å; T189-L200 WeakPolarHBondContact O-CA 3.09Å; T189-R201 PolarHBondContact N-O 2.8Å; T189-R201 PolarHBondContact O-N 3.17Å; T189-R201 WeakPolarHBondContact OG1-CB 3.17Å; T189-R201 PolarHBondContact OG1-O 3.2Å; T189-R201 VanDerWaalsContact OG1-O 3.13Å; T189-W203 PolarHBondContact OG1-NE1 2.84Å
190H97.9Very high96.5Very high49 Ų4969.6 Ų69.623%0.22735%0.354CS..EExtended strand (participates in β ladder)trans-120.1127-179.5169.9-91.1000109.7A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.42Å; H190-T199 WeakPolarHBondContact CA-O 3.47Å; H190-L200 HydrophobicContact CB-CD2 4.04Å; H190-E253 IonicContact NE2-OE1 3.94Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 3.99Å; H190-W273 VanDerWaalsContact CB-NE1 3.31Å; H190-W273 AromaticContact CG-CE2 3.72Å; H190-W273 AromaticContact CG-CZ2 3.79Å; H190-W273 AromaticContact ND1-CZ2 3.88Å
191H96.9Very high96.8Very high79 Ų7965 Ų6537%0.36634%0.337SS..EExtended strand (participates in β ladder)trans-129.5105.4-178.3-57.9-71.2000109.8T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 3.41Å; H191-V193 PolarHBondContact O-N 3.27Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 WeakPolarHBondContact O-CA 3.13Å; H191-T199 PolarHBondContact N-O 3.04Å; H191-T199 PolarHBondContact O-N 3.36Å; H191-R201 PolarHBondContact CD2-NH1 3.15Å; H191-R201 VanDerWaalsContact CD2-NH1 3.31Å; H191-R201 PolarHBondContact NE2-NH1 2.99Å; H191-R201 VanDerWaalsContact NE2-NH1 3.14Å
192P95.5Very high97Very high101 Ų10163.6 Ų63.666%0.65633%0.326SS*.EExtended strand (participates in β ladder)trans-57.7130.2172.6-21.331.5000110.7
193V94Very high97.1Very high94 Ų9462.8 Ų62.857%0.5732%0.32SS*.  trans-105.1-40.2176.4-178.50000110.1H191 E197 T199H191-V193 PolarHBondContact O-N 3.27Å; V193-E197 PolarHBondContact N-O 2.87Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.47Å
194S94.1Very high97.2Very high53 Ų5358.2 Ų58.237%0.37130%0.299SS..SBendtrans-147.6-179.1174.772.60000110.5H196 E197S194-H196 PolarHBondContact O-N 3.5Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 2.91Å; S194-E197 PolarHBondContact N-O 3.32Å; S194-E197 VanDerWaalsContact O-O 3.11Å; S194-E197 PolarHBondContact OG-N 3.33Å
195D91.7Very high97.2Very high153 Ų15360.5 Ų60.582%0.81831%0.31SS*.SBendtrans-65.2-10.6172.6-65.6-20.1000113.3
196H94.6Very high97.2Very high147 Ų14754 Ų5468%0.68129%0.287SS*.SBendtrans-116.3-15.3-175.4-56-45.5000113.4S194 P249 S250S194-H196 PolarHBondContact O-N 3.5Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 2.91Å; H196-P249 CarbonylContact O-C 3.59Å; H196-P249 WeakPolarHBondContact O-CA 3.32Å; H196-S250 VanDerWaalsContact C-OG 3.25Å; H196-S250 PolarHBondContact O-N 3.14Å
197E96.2Very high97.2Very high92 Ų9252.3 Ų52.343%0.4328%0.277SS..EExtended strand (participates in β ladder)trans-144144.9-170.2-66.5-179.5160.100112.3V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 2.87Å; S194-E197 PolarHBondContact N-O 3.32Å; S194-E197 VanDerWaalsContact O-O 3.11Å; S194-E197 PolarHBondContact OG-N 3.33Å; E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.17Å; E197-S250 PolarHBondContact N-OG 3.06Å
198A97.4Very high97.2Very high1 Ų149.3 Ų49.31%0.00826%0.262CS..EExtended strand (participates in β ladder)trans-134155170.800000110.8H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.42Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 WeakPolarHBondContact O-CA 3.13Å; A198-V247 WeakPolarHBondContact O-CA 3.46Å; A198-V248 PolarHBondContact N-O 3.25Å; A198-V248 PolarHBondContact O-N 3.4Å
199T98.4Very high97.1Very high21 Ų2149 Ų4913%0.12926%0.261CS..EExtended strand (participates in β ladder)trans-94.2123.6169.2-55.10000109.5H190 H191 V193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.47Å; H191-T199 PolarHBondContact N-O 3.04Å; H191-T199 PolarHBondContact O-N 3.36Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.47Å; T199-A245 HydrophobicContact CG2-CB 3.9Å; T199-V246 WeakPolarHBondContact CA-O 3.38Å
200L98.7Very high97.1Very high0 Ų048.3 Ų48.30%026%0.258CS..EExtended strand (participates in β ladder)trans-93.9125.3163.3-62.1-175.9000108.8V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.4Å; V188-L200 HydrophobicContact CG1-CD2 4.44Å; T189-L200 WeakPolarHBondContact O-CA 3.09Å; H190-L200 HydrophobicContact CB-CD2 4.04Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.02Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.48Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.98Å; L200-V246 PolarHBondContact O-N 3.13Å; L200-V248 HydrophobicContact CD1-CG1 4.01Å; L200-V248 HydrophobicContact CD1-CG2 4.07Å; L200-V248 HydrophobicContact CG-CG1 4.14Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.31Å; L200-Y256 HydrophobicContact CD1-CG 4.49Å; L200-W273 HydrophobicContact CD2-CB 3.92Å; L200-W273 HydrophobicContact CD2-CG 4.17Å
201R98.7Very high97.1Very high53 Ų5352.9 Ų52.920%0.228%0.28CS..EExtended strand (participates in β ladder)trans-122118.1176.3-179.3-178-61.9111.80.2110.5V188 T189 H191 W203 W243 A244 A245V188-R201 CarbonylContact C-O 3.54Å; V188-R201 WeakPolarHBondContact CA-O 3.18Å; T189-R201 PolarHBondContact N-O 2.8Å; T189-R201 PolarHBondContact O-N 3.17Å; T189-R201 WeakPolarHBondContact OG1-CB 3.17Å; T189-R201 PolarHBondContact OG1-O 3.2Å; T189-R201 VanDerWaalsContact OG1-O 3.13Å; H191-R201 PolarHBondContact CD2-NH1 3.15Å; H191-R201 VanDerWaalsContact CD2-NH1 3.31Å; H191-R201 PolarHBondContact NE2-NH1 2.99Å; H191-R201 VanDerWaalsContact NE2-NH1 3.14Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.93Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A244 WeakPolarHBondContact CA-O 3.47Å; R201-A245 HydrophobicContact CB-CB 4.01Å; R201-A245 HydrophobicContact CG-CB 4.15Å
202C98.8Very high97.2Very high0 Ų049.7 Ų49.70%027%0.265CS..EExtended strand (participates in β ladder)trans-90.9123.3175.1-173.50000109.7V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.47Å; C202-W216 HydrophobicContact CB-CZ2 3.64Å; C202-W243 CarbonylContact O-C 3.43Å; C202-W243 WeakPolarHBondContact O-CA 3.36Å; C202-W243 VanDerWaalsContact O-CB 3.24Å; C202-W243 WeakPolarHBondContact O-CB 3.32Å; C202-A244 PolarHBondContact N-O 2.84Å; C202-A244 PolarHBondContact O-N 2.88Å; C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.48Å; C202-C258 WeakPolarHBondContact SG-CB 3.46Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.3Å
203W98.8Very high97.3Very high49 Ų4947.7 Ų47.719%0.18625%0.251CS..EExtended strand (participates in β ladder)trans-105.3142.8-179.7-70.990.9000110.9T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.39Å; H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.25Å; H187-W203 AromaticContact CE1-CD1 3.91Å; H187-W203 AromaticContact CE1-CG 3.7Å; H187-W203 PolarHBondContact N-O 3.4Å; H187-W203 AromaticContact NE2-CD1 3.53Å; H187-W203 AromaticContact NE2-CG 3.78Å; H187-W203 PolarHBondContact O-N 2.77Å; T189-W203 PolarHBondContact OG1-NE1 2.84Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; W203-L205 HydrophobicContact CE3-CD2 3.86Å; W203-L205 HydrophobicContact CZ3-CD2 4.38Å; W203-W243 HydrophobicContact CD2-CB 3.92Å; W203-W243 HydrophobicContact CD2-CG 4.47Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.9Å; W203-W243 HydrophobicContact CE3-CG 4.2Å; W203-W243 HydrophobicContact CG-CB 4.39Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.2Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.39Å; W203-W243 HydrophobicContact CZ3-CG 4.08Å
204A98.8Very high97.5Very high0 Ų043.5 Ų43.50%023%0.226CC..EExtended strand (participates in β ladder)trans-125.7123162.100000107.8P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.85Å; T186-A204 HydrophobicContact CG2-CB 4.32Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.83Å; A204-F207 WeakPolarHBondContact O-CE1 3.43Å; A204-I212 HydrophobicContact CB-CD1 3.63Å; A204-L214 HydrophobicContact CB-CD1 3.92Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.48Å; A204-K242 PolarHBondContact N-O 3.49Å; A204-K242 PolarHBondContact O-N 3.4Å; A204-K242 VanDerWaalsContact O-O 3.1Å
205L98.6Very high97.7Very high55 Ų5542.9 Ų42.929%0.28822%0.22SC..EExtended strand (participates in β ladder)trans-130.6147.9-175.2-58.7177000110.9K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.98Å; K185-L205 PolarHBondContact O-N 2.87Å; W203-L205 HydrophobicContact CE3-CD2 3.86Å; W203-L205 HydrophobicContact CZ3-CD2 4.38Å; L205-F207 PolarHBondContact O-N 3.2Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å
206G98Very high98.1Very high18 Ų1835.7 Ų35.719%0.18618%0.181CC..EExtended strand (participates in β ladder)trans67.935.5168.800000113.5F240G206-F240 PolarHBondContact N-O 3.07Å
207F98.4Very high98.3Very high0 Ų030.7 Ų30.70%016%0.158CC..EExtended strand (participates in β ladder)trans-105.3152.3178.659.6-89.5000112.1E182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262E182-F207 WeakPolarHBondContact O-CA 3.48Å; E182-F207 WeakPolarHBondContact O-CB 3.2Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.21Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.83Å; A204-F207 WeakPolarHBondContact O-CE1 3.43Å; L205-F207 PolarHBondContact O-N 3.2Å; F207-P209 WeakPolarHBondContact CD2-O 3.27Å; F207-I212 HydrophobicContact CD1-CD1 3.85Å; F207-I212 HydrophobicContact CD2-CB 4.26Å; F207-I212 HydrophobicContact CD2-CD1 3.98Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.44Å; F207-I212 HydrophobicContact CE2-CB 3.77Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.59Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.15Å; F207-I212 HydrophobicContact CZ-CD1 3.88Å; F207-I212 HydrophobicContact CZ-CG2 3.56Å; F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.35Å; F207-F240 VanDerWaalsContact CD1-O 3.3Å; F207-F240 WeakPolarHBondContact CD1-O 3.35Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.25Å; F207-F240 WeakPolarHBondContact CE1-O 3.36Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.64Å; F207-F240 PolarHBondContact N-O 2.71Å; F207-F240 WeakPolarHBondContact O-CD2 3.19Å; F207-F240 PolarHBondContact O-N 2.97Å; F207-K242 HydrophobicContact CE1-CB 4.35Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; F207-H262 AromaticContact CD2-CD2 3.86Å; F207-H262 AromaticContact CD2-NE2 3.81Å
208Y97.9Very high98.4Very high16 Ų1629.8 Ų29.86%0.06315%0.151CC..BIsolated β-bridgetrans-148.7136.9172.7176.4-85.3000108.2D29 T30 R180 A181 E182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.82Å; T30-Y208 PolarHBondContact OG1-OH 2.83Å; R180-Y208 WeakPolarHBondContact O-CD1 3.27Å; A181-Y208 CarbonylContact C-O 3.53Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.26Å; E182-Y208 PolarHBondContact N-O 3.47Å; E182-Y208 PolarHBondContact O-N 3.11Å; Y208-G238 WeakPolarHBondContact CD2-O 3.48Å; Y208-F240 HydrophobicContact CD2-CE2 4.01Å; Y208-H262 PolarHBondContact O-CE1 2.79Å
209P97.8Very high98.4Very high17 Ų1734.5 Ų34.511%0.1118%0.176CC..SBendcis-71.5178.3-0.830.6-37.3000112.6D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.27Å; F207-P209 WeakPolarHBondContact CD2-O 3.27Å; P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 2.84Å; P209-H262 PolarHBondContact O-NE2 2.64Å; P209-E263 VanDerWaalsContact CD-CD 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.34Å; P209-E263 VanDerWaalsContact CG-CD 3.44Å; P209-E263 HydrophobicContact CG-CG 3.76Å; P209-E263 WeakPolarHBondContact CG-OE1 3.33Å
210A98Very high98.2Very high17 Ų1735.8 Ų35.814%0.1419%0.193CC..SBendtrans-68.9-24.2-174.500000114.1D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.43Å; D29-A210 PolarHBondContact OD2-N 2.85Å; A210-I212 PolarHBondContact O-N 3.38Å; A210-T232 HydrophobicContact CB-CG2 4.28Å; A210-F240 HydrophobicContact CB-CD1 3.72Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.77Å; A210-F240 HydrophobicContact CB-CZ 3.68Å
211E98.1Very high98.1Very high144 Ų14442.7 Ų42.767%0.67323%0.225SC*.  trans-65118.5179.8-173.457.4-143.800110.3P209 H262P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 2.84Å; E211-H262 PolarHBondContact O-CD2 3.5Å
212I98.5Very high98.1Very high12 Ų1244.5 Ų44.56%0.06224%0.239CC..  trans-154.2143.3-178.6-162.2170.9000109.6P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.94Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.63Å; F207-I212 HydrophobicContact CD1-CD1 3.85Å; F207-I212 HydrophobicContact CD2-CB 4.26Å; F207-I212 HydrophobicContact CD2-CD1 3.98Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.44Å; F207-I212 HydrophobicContact CE2-CB 3.77Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.59Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.15Å; F207-I212 HydrophobicContact CZ-CD1 3.88Å; F207-I212 HydrophobicContact CZ-CG2 3.56Å; A210-I212 PolarHBondContact O-N 3.38Å; I212-L214 HydrophobicContact CB-CD1 4.36Å; I212-L214 HydrophobicContact CD1-CD1 3.64Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 3.86Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; I212-V260 HydrophobicContact CD1-CG1 4.03Å; I212-V260 HydrophobicContact CG1-CG1 4.32Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.45Å; I212-H262 HydrophobicContact CD1-CB 4.35Å; I212-H262 HydrophobicContact CG1-CB 4.1Å
213T98.5Very high98Very high59 Ų5945.9 Ų45.936%0.36225%0.245SC..EExtended strand (participates in β ladder)trans-113.2126.6172.7-62.20000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.98Å; T213-V260 WeakPolarHBondContact O-CA 3.49Å; T213-Q261 PolarHBondContact N-O 2.91Å; T213-Q261 PolarHBondContact O-N 3.04Å
214L98.5Very high97.8Very high7 Ų748.8 Ų48.84%0.03727%0.269CS..EExtended strand (participates in β ladder)trans-122.9119.4174.4-85.977000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.92Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; I212-L214 HydrophobicContact CB-CD1 4.36Å; I212-L214 HydrophobicContact CD1-CD1 3.64Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 3.86Å; L214-L229 HydrophobicContact CB-CD1 4.27Å; L214-K242 HydrophobicContact CD1-CB 4.41Å; L214-K242 HydrophobicContact CD1-CD 4.01Å; L214-A244 HydrophobicContact CB-CB 4.05Å; L214-A244 HydrophobicContact CD2-CB 4.35Å; L214-H259 WeakPolarHBondContact CA-O 3.37Å; L214-V260 HydrophobicContact CD1-CG1 4.35Å; L214-V260 HydrophobicContact CG-CG2 4.35Å
215T98.5Very high97.6Very high40 Ų4057.9 Ų57.925%0.24531%0.312CS..EExtended strand (participates in β ladder)trans-130.7146.2177.757.50000111.5T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.98Å; T215-C258 CarbonylContact O-C 3.52Å; T215-C258 WeakPolarHBondContact O-CA 3.35Å; T215-H259 PolarHBondContact N-O 2.84Å; T215-H259 PolarHBondContact O-N 2.79Å
216W98.7Very high97.4Very high2 Ų260.7 Ų60.71%0.00833%0.327CS..EExtended strand (participates in β ladder)trans-101.8137.1167.8-82.6104.6000109.8V188 L200 C202 Q223 A244 V246 C258V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.27Å; V188-W216 HydrophobicContact CG2-CH2 4.21Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.02Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; C202-W216 HydrophobicContact CB-CZ2 3.64Å; W216-Q223 HydrophobicContact CB-CB 4.36Å; W216-Q223 PolarHBondContact O-N 3.07Å; W216-A244 PolarHBondContact NE1-O 3.4Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.45Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.39Å; W216-V246 HydrophobicContact CG-CG1 3.68Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.42Å; W216-C258 HydrophobicContact CD2-CB 4.14Å; W216-C258 HydrophobicContact CE3-CB 4.1Å; W216-C258 HydrophobicContact CH2-CB 3.98Å; W216-C258 HydrophobicContact CZ2-CB 4.02Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å
217Q98.6Very high97.4Very high41 Ų4161 Ų6119%0.19233%0.325CS..EExtended strand (participates in β ladder)trans-120.2144.8170.5-74.3-177.8-5.900110.5E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.57Å; Q217-E221 WeakPolarHBondContact CA-O 3.27Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.35Å; Q217-D222 PolarHBondContact NE2-OD1 3.08Å; Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.4Å; Q217-T257 PolarHBondContact N-O 2.88Å; Q217-T257 PolarHBondContact O-N 3.46Å; Q217-H259 VanDerWaalsContact CD-NE2 3.26Å; Q217-H259 PolarHBondContact OE1-NE2 3.1Å
218R98.3Very high97.4Very high74 Ų7466.5 Ų66.528%0.27935%0.351SS..EExtended strand (participates in β ladder)trans-115.6119.5168-175.8-172.2-176.3177.9-0.9108.1G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 2.84Å; R218-E221 PolarHBondContact N-O 3.22Å; R218-E221 PolarHBondContact O-N 2.81Å; R218-Q223 HydrophobicContact CB-CG 4.01Å; R218-E252 IonicContact CZ-OE2 3.85Å; R218-E252 IonicContact NE-OE2 3.9Å; R218-E252 IonicContact NH2-OE1 2.69Å; R218-E252 IonicContact NH2-OE2 3.52Å; R218-E252 PolarHBondContact NH2-OE2 3.2Å; R218-R255 WeakPolarHBondContact CA-O 3.3Å; R218-R255 HydrophobicContact CG-CB 4.43Å; R218-Y256 HydrophobicContact CB-CD1 4.02Å; R218-Y256 HydrophobicContact CB-CE1 3.77Å; R218-Y256 WeakPolarHBondContact CD-OH 3.49Å; R218-Y256 HydrophobicContact CG-CD1 4.38Å; R218-Y256 HydrophobicContact CG-CE1 3.93Å; R218-Y256 HydrophobicContact CG-CE2 4.13Å; R218-Y256 PolarHBondContact NE-OH 3.14Å
219D97Very high97.4Very high99 Ų9970 Ų7053%0.52937%0.37SS..THydrogen-bonded Turntrans51.329.1-175.3-52.2-50.7000114R255D219-R255 PolarHBondContact N-O 3.5Å; D219-R255 WeakPolarHBondContact OD1-CB 3.34Å; D219-R255 IonicContact OD1-NE 3.91Å; D219-R255 PolarHBondContact OD1-NE 3.2Å; D219-R255 IonicContact OD2-CZ 3.54Å; D219-R255 IonicContact OD2-NE 3.43Å; D219-R255 PolarHBondContact OD2-NE 2.04Å; D219-R255 IonicContact OD2-NH2 2.73Å; D219-R255 PolarHBondContact OD2-NH2 3.29Å
220G94.6Very high97.4Very high48 Ų4870.8 Ų70.850%0.49538%0.375SS..THydrogen-bonded Turntrans91.4-2.5-177.600000115.6R218R218-G220 PolarHBondContact O-N 2.84Å
221E97.6Very high97.4Very high145 Ų14578.1 Ų78.168%0.67841%0.406SS*.EExtended strand (participates in β ladder)trans-99.1129178.1-63-172.2171.300112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.57Å; Q217-E221 WeakPolarHBondContact CA-O 3.27Å; R218-E221 PolarHBondContact N-O 3.22Å; R218-E221 PolarHBondContact O-N 2.81Å; E221-Q223 PolarHBondContact O-NE2 3.47Å
222D97.4Very high97.4Very high92 Ų9273.5 Ų73.549%0.49239%0.387SS..EExtended strand (participates in β ladder)trans-62.4133.8-178.9-71-17.5000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.35Å; Q217-D222 PolarHBondContact NE2-OD1 3.08Å
223Q97.3Very high97.4Very high28 Ų2877.5 Ų77.513%0.13140%0.402CS..  trans-102.840.8-177.3-58.2-60.1-71.200112.2W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.36Å; W216-Q223 PolarHBondContact O-N 3.07Å; R218-Q223 HydrophobicContact CB-CG 4.01Å; E221-Q223 PolarHBondContact O-NE2 3.47Å; Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.13Å; Q223-D226 PolarHBondContact O-N 3.49Å; Q223-D226 VanDerWaalsContact O-N 3.16Å; Q223-T227 WeakPolarHBondContact O-CB 3.46Å; Q223-T227 PolarHBondContact O-N 2.94Å; Q223-T227 PolarHBondContact O-OG1 3.35Å; Q223-V246 HydrophobicContact CB-CG1 4.38Å; Q223-Y256 HydrophobicContact CG-CE1 4.46Å
224T94.6Very high97.4Very high111 Ų11179 Ų7968%0.68141%0.413SS*.THydrogen-bonded Turntrans-58.6-35.8-169.8-48.40000114
225Q95.1Very high97.3Very high191 Ų19181 Ų8189%0.89343%0.43SS*.THydrogen-bonded Turntrans-76.2-30.5-179.4-66.5-172.9-300112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.13Å
226D94.3Very high97.2Very high113 Ų11382.8 Ų82.860%0.60446%0.457SS*.THydrogen-bonded Turntrans-96.5-2.1-176.5-55.8-59.4000112.6Q223Q223-D226 PolarHBondContact O-N 3.49Å; Q223-D226 VanDerWaalsContact O-N 3.16Å
227T97.6Very high97Very high25 Ų2588.4 Ų88.415%0.15349%0.487CS..  trans-90.2119.5179.2-61.90000110.7Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.46Å; Q223-T227 PolarHBondContact O-N 2.94Å; Q223-T227 PolarHBondContact O-OG1 3.35Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 3.05Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.06Å; T227-V246 HydrophobicContact CG2-CG1 4.5Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.46Å
228E98.1Very high96.7Very high115 Ų11589 Ų8954%0.53750%0.503SS..EExtended strand (participates in β ladder)trans-76.1111.7162.6-173.1-175-171.100108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.18Å; E228-W243 HydrophobicContact CG-CH2 3.85Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.14Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.44Å; E228-A244 CarbonylContact O-C 3.54Å; E228-A244 WeakPolarHBondContact O-CA 3.03Å; E228-A245 HydrophobicContact CB-CB 4.45Å; E228-A245 PolarHBondContact N-O 2.94Å; E228-A245 PolarHBondContact O-N 2.89Å
229L98Very high96.7Very high90 Ų9086 Ų8647%0.47149%0.493SS..EExtended strand (participates in β ladder)trans-118.2119.6-179.2-172.168.8000110.2L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.27Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 3.05Å; L229-K242 HydrophobicContact CD1-CD 4.5Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V98Very high96.8Very high34 Ų3482.6 Ų82.621%0.20647%0.474CS..PPolyproline II helixtrans-83.1154.2175.3-65.80000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.22Å; V230-K242 PolarHBondContact O-NZ 3.1Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.63Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.18Å; V230-W243 HydrophobicContact CG2-CD2 3.8Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.44Å; V230-W243 WeakPolarHBondContact CG2-O 3.37Å; V230-W243 PolarHBondContact N-O 3.18Å
231E98Very high97Very high171 Ų17182.5 Ų82.580%0.79946%0.461SS*.PPolyproline II helixtrans-56.1146166.5-68.4-175.1173.300111R233E231-R233 PolarHBondContact O-N 2.91Å
232T98.6Very high97Very high46 Ų4676.6 Ų76.628%0.28243%0.433SS..PPolyproline II helixtrans-65.9129.5171.6-57.30000108.1F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; A210-T232 HydrophobicContact CB-CG2 4.28Å; T232-F240 HydrophobicContact CG2-CB 3.83Å; T232-F240 HydrophobicContact CG2-CD1 3.93Å; T232-F240 HydrophobicContact CG2-CG 4.16Å; T232-K242 WeakPolarHBondContact OG1-CD 3.35Å; T232-K242 PolarHBondContact OG1-NZ 3.34Å
233R98.3Very high97.1Very high96 Ų9673.4 Ų73.436%0.36241%0.414SS..EExtended strand (participates in β ladder)trans-127.8145.2-17467.4-169.6-178.4-170.72.6111.3E231 F240 Q241E231-R233 PolarHBondContact O-N 2.91Å; R233-F240 WeakPolarHBondContact O-CA 3.46Å; R233-Q241 HydrophobicContact CG-CG 3.54Å; R233-Q241 PolarHBondContact N-O 2.99Å; R233-Q241 WeakPolarHBondContact O-CG 3.33Å; R233-Q241 PolarHBondContact O-N 3.42Å
234P98Very high97.1Very high92 Ų9272.1 Ų72.160%0.59741%0.408SS*.EExtended strand (participates in β ladder)trans-68.8145.117928.7-34.8000111.1F240P234-F240 HydrophobicContact CB-CE1 4.38Å
235A97.4Very high97.3Very high49 Ų4966.9 Ų66.941%0.40538%0.376SS..  trans-87.8-18.6172.400000112.7D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.32Å; A235-T239 WeakPolarHBondContact CB-O 3.46Å; A235-T239 WeakPolarHBondContact CB-OG1 3.42Å; A235-T239 PolarHBondContact N-O 3.1Å
236G95.1Very high97.5Very high77 Ų7758 Ų5879%0.79434%0.335SS*.SBendtrans95.7-4.6178.900000114.9
237D94.3Very high97.7Very high119 Ų11956.5 Ų56.564%0.63633%0.329SS*.SBendtrans-107.312.3176.960.52000113.1A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.32Å; D237-T239 WeakPolarHBondContact OD1-CB 3.46Å; D237-T239 PolarHBondContact OD1-N 3.02Å; D237-T239 PolarHBondContact OD1-OG1 3.47Å
238G93.4Very high97.7Very high53 Ų5355.3 Ų55.355%0.54632%0.322SS..SBendtrans94.2-9.5-173.500000113.9Y208Y208-G238 WeakPolarHBondContact CD2-O 3.48Å
239T97.6Very high97.6Very high11 Ų1152 Ų527%0.06731%0.311CS..  trans-100.8172.7177.474.70000112.9E182 F207 A235 D237E182-T239 VanDerWaalsContact OE2-CG2 3.3Å; E182-T239 WeakPolarHBondContact OE2-CG2 3.42Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.35Å; A235-T239 WeakPolarHBondContact CB-O 3.46Å; A235-T239 WeakPolarHBondContact CB-OG1 3.42Å; A235-T239 PolarHBondContact N-O 3.1Å; D237-T239 WeakPolarHBondContact OD1-CB 3.46Å; D237-T239 PolarHBondContact OD1-N 3.02Å; D237-T239 PolarHBondContact OD1-OG1 3.47Å
240F98.6Very high97.5Very high28 Ų2850.4 Ų50.412%0.12331%0.307CS..EExtended strand (participates in β ladder)trans-121162.6-178.3-63.3-87.3000112.2D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.82Å; D29-F240 HydrophobicContact CB-CZ 3.77Å; G206-F240 PolarHBondContact N-O 3.07Å; F207-F240 VanDerWaalsContact CD1-O 3.3Å; F207-F240 WeakPolarHBondContact CD1-O 3.35Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.25Å; F207-F240 WeakPolarHBondContact CE1-O 3.36Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.64Å; F207-F240 PolarHBondContact N-O 2.71Å; F207-F240 WeakPolarHBondContact O-CD2 3.19Å; F207-F240 PolarHBondContact O-N 2.97Å; Y208-F240 HydrophobicContact CD2-CE2 4.01Å; A210-F240 HydrophobicContact CB-CD1 3.72Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.77Å; A210-F240 HydrophobicContact CB-CZ 3.68Å; T232-F240 HydrophobicContact CG2-CB 3.83Å; T232-F240 HydrophobicContact CG2-CD1 3.93Å; T232-F240 HydrophobicContact CG2-CG 4.16Å; R233-F240 WeakPolarHBondContact O-CA 3.46Å; P234-F240 HydrophobicContact CB-CE1 4.38Å
241Q98.6Very high97.4Very high46 Ų4652.1 Ų52.122%0.21533%0.331CS..EExtended strand (participates in β ladder)trans-140.7147174.347.7169.6-2800110.3A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.48Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å; R233-Q241 HydrophobicContact CG-CG 3.54Å; R233-Q241 PolarHBondContact N-O 2.99Å; R233-Q241 WeakPolarHBondContact O-CG 3.33Å; R233-Q241 PolarHBondContact O-N 3.42Å
242K98.8Very high97.3Very high22 Ų2246.5 Ų46.510%0.09631%0.305CS..EExtended strand (participates in β ladder)trans-151.5154.5177.1-164.2-177.7-171.170.70109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.49Å; A204-K242 PolarHBondContact O-N 3.4Å; A204-K242 VanDerWaalsContact O-O 3.1Å; F207-K242 HydrophobicContact CE1-CB 4.35Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; L214-K242 HydrophobicContact CD1-CB 4.41Å; L214-K242 HydrophobicContact CD1-CD 4.01Å; L229-K242 HydrophobicContact CD1-CD 4.5Å; V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.22Å; V230-K242 PolarHBondContact O-NZ 3.1Å; T232-K242 WeakPolarHBondContact OG1-CD 3.35Å; T232-K242 PolarHBondContact OG1-NZ 3.34Å
243W98.7Very high97.3Very high25 Ų2545.4 Ų45.410%0.09530%0.297CS..EExtended strand (participates in β ladder)trans-142.9155.7168.459.5-98.6000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.93Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.43Å; C202-W243 WeakPolarHBondContact O-CA 3.36Å; C202-W243 VanDerWaalsContact O-CB 3.24Å; C202-W243 WeakPolarHBondContact O-CB 3.32Å; W203-W243 HydrophobicContact CD2-CB 3.92Å; W203-W243 HydrophobicContact CD2-CG 4.47Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.9Å; W203-W243 HydrophobicContact CE3-CG 4.2Å; W203-W243 HydrophobicContact CG-CB 4.39Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.2Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.39Å; W203-W243 HydrophobicContact CZ3-CG 4.08Å; E228-W243 HydrophobicContact CB-CZ3 4.18Å; E228-W243 HydrophobicContact CG-CH2 3.85Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.14Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.44Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.63Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.18Å; V230-W243 HydrophobicContact CG2-CD2 3.8Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.44Å; V230-W243 WeakPolarHBondContact CG2-O 3.37Å; V230-W243 PolarHBondContact N-O 3.18Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
244A98.6Very high97.2Very high0 Ų046 Ų460%030%0.304CS..EExtended strand (participates in β ladder)trans-128.3133.4173.500000108.5R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.47Å; C202-A244 PolarHBondContact N-O 2.84Å; C202-A244 PolarHBondContact O-N 2.88Å; L214-A244 HydrophobicContact CB-CB 4.05Å; L214-A244 HydrophobicContact CD2-CB 4.35Å; W216-A244 PolarHBondContact NE1-O 3.4Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; E228-A244 CarbonylContact O-C 3.54Å; E228-A244 WeakPolarHBondContact O-CA 3.03Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.6Very high97.2Very high2 Ų246.1 Ų46.12%0.01729%0.292CS..EExtended strand (participates in β ladder)trans-128.1146.7-179.600000112.3T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.9Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.48Å; R201-A245 HydrophobicContact CB-CB 4.01Å; R201-A245 HydrophobicContact CG-CB 4.15Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.06Å; E228-A245 HydrophobicContact CB-CB 4.45Å; E228-A245 PolarHBondContact N-O 2.94Å; E228-A245 PolarHBondContact O-N 2.89Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
246V98.4Very high97.3Very high5 Ų544.1 Ų44.13%0.0327%0.274CS..EExtended strand (participates in β ladder)trans-132.3145173.5-72.80000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.38Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.98Å; L200-V246 PolarHBondContact O-N 3.13Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.45Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.39Å; W216-V246 HydrophobicContact CG-CG1 3.68Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.42Å; Q223-V246 HydrophobicContact CB-CG1 4.38Å; T227-V246 HydrophobicContact CG2-CG1 4.5Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.46Å; V246-V248 HydrophobicContact CB-CG1 4.4Å; V246-V248 HydrophobicContact CG2-CG1 3.78Å; V246-Y256 HydrophobicContact CG2-CD1 4.08Å; V246-Y256 HydrophobicContact CG2-CE1 4.5Å
247V98.1Very high97.4Very high80 Ų8040.9 Ų40.949%0.48524%0.239SC..EExtended strand (participates in β ladder)trans-87.7127.6168.8-178.20000107.7E197 A198E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; A198-V247 WeakPolarHBondContact O-CA 3.46Å
248V97.6Very high97.7Very high0 Ų035.2 Ų35.20%021%0.209CC..EExtended strand (participates in β ladder)trans-125.8145.7-175.2-52.30000110.5E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.17Å; A198-V248 PolarHBondContact N-O 3.25Å; A198-V248 PolarHBondContact O-N 3.4Å; L200-V248 HydrophobicContact CD1-CG1 4.01Å; L200-V248 HydrophobicContact CD1-CG2 4.07Å; L200-V248 HydrophobicContact CG-CG1 4.14Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; V246-V248 HydrophobicContact CB-CG1 4.4Å; V246-V248 HydrophobicContact CG2-CG1 3.78Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.78Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.68Å; V248-Y256 HydrophobicContact CG1-CE2 3.51Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å
249P97.4Very high97.9Very high46 Ų4634.3 Ų34.330%0.29919%0.19SC..EExtended strand (participates in β ladder)trans-62.9140170.3-2032.2000111.1H196 G251 E252H196-P249 CarbonylContact O-C 3.59Å; H196-P249 WeakPolarHBondContact O-CA 3.32Å; P249-G251 PolarHBondContact O-N 2.88Å; P249-E252 HydrophobicContact CB-CB 4.34Å; P249-E252 HydrophobicContact CB-CG 4.09Å; P249-E252 HydrophobicContact CG-CG 4.47Å; P249-E252 WeakPolarHBondContact O-CB 3.47Å; P249-E252 PolarHBondContact O-N 2.66Å
250S95.3Very high98Very high57 Ų5733.8 Ų33.840%0.39919%0.187SC..THydrogen-bonded Turntrans-59.5129.7176.2-61.80000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.25Å; H196-S250 PolarHBondContact O-N 3.14Å; E197-S250 PolarHBondContact N-OG 3.06Å; S250-E253 WeakPolarHBondContact CA-OE1 3.35Å
251G95.2Very high98Very high69 Ų6937.4 Ų37.471%0.71120%0.204SC*.THydrogen-bonded Turntrans89.6-5.4-176.200000114.7P249 E253P249-G251 PolarHBondContact O-N 2.88Å; G251-E253 WeakPolarHBondContact CA-OE2 3.21Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 2.83Å; G251-E253 PolarHBondContact N-OE2 3.03Å
252E97.5Very high97.9Very high54 Ų5435.9 Ų35.925%0.25220%0.197SC..  trans-101.35.1175.7-65.4-161.4-165.900113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.85Å; R218-E252 IonicContact NE-OE2 3.9Å; R218-E252 IonicContact NH2-OE1 2.69Å; R218-E252 IonicContact NH2-OE2 3.52Å; R218-E252 PolarHBondContact NH2-OE2 3.2Å; P249-E252 HydrophobicContact CB-CB 4.34Å; P249-E252 HydrophobicContact CB-CG 4.09Å; P249-E252 HydrophobicContact CG-CG 4.47Å; P249-E252 WeakPolarHBondContact O-CB 3.47Å; P249-E252 PolarHBondContact O-N 2.66Å; E252-Q254 PolarHBondContact O-N 3.39Å; E252-Q254 VanDerWaalsContact O-N 3.1Å; E252-R255 VanDerWaalsContact CD-NH1 3.26Å; E252-R255 WeakPolarHBondContact O-CB 3.26Å; E252-R255 PolarHBondContact O-N 3.25Å; E252-R255 IonicContact OE1-NH1 3.34Å; E252-R255 PolarHBondContact OE1-NH1 3.05Å; E252-R255 IonicContact OE2-CZ 3.77Å; E252-R255 IonicContact OE2-NE 2.8Å; E252-R255 IonicContact OE2-NH1 3.67Å; E252-R255 PolarHBondContact OE2-NH1 3.06Å; E252-Y256 HydrophobicContact CB-CE2 4.33Å; E252-Y256 WeakPolarHBondContact O-CD2 3.47Å
253E97.3Very high97.8Very high22 Ų2241.1 Ų41.110%0.10322%0.222CC..G310 helixtrans-57.2-35.8-169.7-58.381.2-178.400112.5H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.94Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.31Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; S250-E253 WeakPolarHBondContact CA-OE1 3.35Å; G251-E253 WeakPolarHBondContact CA-OE2 3.21Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 2.83Å; G251-E253 PolarHBondContact N-OE2 3.03Å; E253-R255 PolarHBondContact O-N 3.09Å; E253-Y256 PolarHBondContact O-N 3.35Å; E253-Y256 VanDerWaalsContact O-N 3.11Å; E253-W273 HydrophobicContact CB-CE3 3.61Å; E253-W273 HydrophobicContact CB-CZ3 4.12Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.87Å
254Q97.4Very high97.6Very high108 Ų10840.6 Ų40.651%0.50522%0.224SC..G310 helixtrans-71.2-16-179-64.2-58.2-45.900114.3E252 R272 W273E252-Q254 PolarHBondContact O-N 3.39Å; E252-Q254 VanDerWaalsContact O-N 3.1Å; Q254-R272 PolarHBondContact O-NE 2.89Å; Q254-W273 PolarHBondContact NE2-O 3.49Å
255R98Very high97.6Very high95 Ų9541.8 Ų41.836%0.35823%0.23SC..G310 helixtrans-74.1-17.4172.5-64.4174.266.3-179.16.2112.1R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.3Å; R218-R255 HydrophobicContact CG-CB 4.43Å; D219-R255 PolarHBondContact N-O 3.5Å; D219-R255 WeakPolarHBondContact OD1-CB 3.34Å; D219-R255 IonicContact OD1-NE 3.91Å; D219-R255 PolarHBondContact OD1-NE 3.2Å; D219-R255 IonicContact OD2-CZ 3.54Å; D219-R255 IonicContact OD2-NE 3.43Å; D219-R255 PolarHBondContact OD2-NE 2.04Å; D219-R255 IonicContact OD2-NH2 2.73Å; D219-R255 PolarHBondContact OD2-NH2 3.29Å; E252-R255 VanDerWaalsContact CD-NH1 3.26Å; E252-R255 WeakPolarHBondContact O-CB 3.26Å; E252-R255 PolarHBondContact O-N 3.25Å; E252-R255 IonicContact OE1-NH1 3.34Å; E252-R255 PolarHBondContact OE1-NH1 3.05Å; E252-R255 IonicContact OE2-CZ 3.77Å; E252-R255 IonicContact OE2-NE 2.8Å; E252-R255 IonicContact OE2-NH1 3.67Å; E252-R255 PolarHBondContact OE2-NH1 3.06Å; E253-R255 PolarHBondContact O-N 3.09Å
256Y98.5Very high97.5Very high8 Ų847.5 Ų47.53%0.03127%0.267CS..EExtended strand (participates in β ladder)trans-97.3131-177.7-67-97.7000111.2L200 Q217 R218 Q223 V246 V248 E252 E253L200-Y256 HydrophobicContact CD1-CG 4.49Å; Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.4Å; R218-Y256 HydrophobicContact CB-CD1 4.02Å; R218-Y256 HydrophobicContact CB-CE1 3.77Å; R218-Y256 WeakPolarHBondContact CD-OH 3.49Å; R218-Y256 HydrophobicContact CG-CD1 4.38Å; R218-Y256 HydrophobicContact CG-CE1 3.93Å; R218-Y256 HydrophobicContact CG-CE2 4.13Å; R218-Y256 PolarHBondContact NE-OH 3.14Å; Q223-Y256 HydrophobicContact CG-CE1 4.46Å; V246-Y256 HydrophobicContact CG2-CD1 4.08Å; V246-Y256 HydrophobicContact CG2-CE1 4.5Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.78Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.68Å; V248-Y256 HydrophobicContact CG1-CE2 3.51Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; E252-Y256 HydrophobicContact CB-CE2 4.33Å; E252-Y256 WeakPolarHBondContact O-CD2 3.47Å; E253-Y256 PolarHBondContact O-N 3.35Å; E253-Y256 VanDerWaalsContact O-N 3.11Å
257T98.6Very high97.4Very high8 Ų854.4 Ų54.45%0.04930%0.299CS..EExtended strand (participates in β ladder)trans-125.1131.2172.950.10000110.9Q217 H259 T270 L271 R272Q217-T257 PolarHBondContact N-O 2.88Å; Q217-T257 PolarHBondContact O-N 3.46Å; T257-H259 PolarHBondContact OG1-NE2 3.04Å; T257-T270 HydrophobicContact CG2-CG2 3.78Å; T257-L271 CarbonylContact C-O 3.52Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.36Å; T257-R272 HydrophobicContact CG2-CG 3.6Å; T257-R272 VanDerWaalsContact CG2-NE 3.29Å; T257-R272 VanDerWaalsContact CG2-NH2 3.34Å
258C98.7Very high97.4Very high0 Ų054.5 Ų54.50%030%0.301CS..EExtended strand (participates in β ladder)trans-86.6132.5167.6176.60000109.6C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.48Å; C202-C258 WeakPolarHBondContact SG-CB 3.46Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.3Å; T215-C258 CarbonylContact O-C 3.52Å; T215-C258 WeakPolarHBondContact O-CA 3.35Å; W216-C258 HydrophobicContact CD2-CB 4.14Å; W216-C258 HydrophobicContact CE3-CB 4.1Å; W216-C258 HydrophobicContact CH2-CB 3.98Å; W216-C258 HydrophobicContact CZ2-CB 4.02Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; C258-L271 HydrophobicContact CB-CB 4.36Å; C258-L271 PolarHBondContact N-O 3.25Å; C258-L271 PolarHBondContact O-N 3.37Å
259H98.6Very high97.4Very high35 Ų3557.3 Ų57.316%0.16232%0.316CS..EExtended strand (participates in β ladder)trans-112.4133.6174.3-64.3-94.4000110.4L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.37Å; T215-H259 PolarHBondContact N-O 2.84Å; T215-H259 PolarHBondContact O-N 2.79Å; Q217-H259 VanDerWaalsContact CD-NE2 3.26Å; Q217-H259 PolarHBondContact OE1-NE2 3.1Å; T257-H259 PolarHBondContact OG1-NE2 3.04Å; H259-L269 CarbonylContact C-O 3.59Å; H259-L269 VanDerWaalsContact CA-O 3.28Å; H259-L269 WeakPolarHBondContact CA-O 3.46Å; H259-T270 PolarHBondContact CE1-OG1 3.41Å; H259-T270 PolarHBondContact ND1-OG1 2.84Å; H259-T270 VanDerWaalsContact ND1-OG1 3.11Å
260V98.7Very high97.4Very high0 Ų059 Ų590%033%0.325CS..EExtended strand (participates in β ladder)trans-125.8123.1-177.7-173.60000109.7P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.96Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.03Å; I212-V260 HydrophobicContact CG1-CG1 4.32Å; T213-V260 WeakPolarHBondContact O-CA 3.49Å; L214-V260 HydrophobicContact CD1-CG1 4.35Å; L214-V260 HydrophobicContact CG-CG2 4.35Å; V260-L265 HydrophobicContact CG1-CD1 4.27Å; V260-P268 WeakPolarHBondContact O-CA 3.2Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.43Å; V260-L269 PolarHBondContact O-N 3.43Å; V260-L271 HydrophobicContact CG2-CD1 3.74Å
261Q98.6Very high97.6Very high103 Ų10357.7 Ų57.748%0.48131%0.314SS..EExtended strand (participates in β ladder)trans-119.2130.6173.5-56.7178.96.800109.5I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.45Å; T213-Q261 PolarHBondContact N-O 2.91Å; T213-Q261 PolarHBondContact O-N 3.04Å; Q261-P268 HydrophobicContact CG-CB 4.04Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
262H98.4Very high97.7Very high15 Ų1561.1 Ų61.17%0.06931%0.305CS..  trans-153.8144.3179.8-176.1-95.6000108.4E182 P184 F207 Y208 P209 E211 I212 G264 L265E182-H262 PolarHBondContact O-CE1 2.94Å; P184-H262 HydrophobicContact CG-CB 4Å; F207-H262 AromaticContact CD2-CD2 3.86Å; F207-H262 AromaticContact CD2-NE2 3.81Å; Y208-H262 PolarHBondContact O-CE1 2.79Å; P209-H262 PolarHBondContact O-NE2 2.64Å; E211-H262 PolarHBondContact O-CD2 3.5Å; I212-H262 HydrophobicContact CD1-CB 4.35Å; I212-H262 HydrophobicContact CG1-CB 4.1Å; H262-G264 PolarHBondContact ND1-N 3.21Å; H262-G264 PolarHBondContact O-N 2.87Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.19Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 3.36Å
263E96.1Very high97.5Very high132 Ų13265.4 Ų65.462%0.61732%0.319SS*.THydrogen-bonded Turntrans-63.5-23.1-176.363.8156.2-151.900114.2A181 P209 L265A181-E263 HydrophobicContact CB-CG 4.17Å; P209-E263 VanDerWaalsContact CD-CD 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.34Å; P209-E263 VanDerWaalsContact CG-CD 3.44Å; P209-E263 HydrophobicContact CG-CG 3.76Å; P209-E263 WeakPolarHBondContact CG-OE1 3.33Å; E263-L265 VanDerWaalsContact C-N 3.34Å
264G95.1Very high97.5Very high13 Ų1367.6 Ų67.613%0.13433%0.33CS..THydrogen-bonded Turntrans-63.6-45.2171.800000110H183 H262H183-G264 PolarHBondContact CE1-O 3.18Å; H183-G264 PolarHBondContact ND1-O 2.86Å; H262-G264 PolarHBondContact ND1-N 3.21Å; H262-G264 PolarHBondContact O-N 2.87Å
265L97.4Very high97.5Very high26 Ų2665.4 Ų65.414%0.13632%0.321CS..  trans-65.3129.8-171-66168.7000112H183 P184 V260 H262 E263 E267 L269H183-L265 HydrophobicContact CB-CD2 4.13Å; H183-L265 WeakPolarHBondContact ND1-CA 3.2Å; H183-L265 PolarHBondContact ND1-N 3.07Å; P184-L265 HydrophobicContact CG-CD1 3.87Å; P184-L265 HydrophobicContact CG-CG 4.24Å; V260-L265 HydrophobicContact CG1-CD1 4.27Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.19Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 3.36Å; E263-L265 VanDerWaalsContact C-N 3.34Å; L265-E267 WeakPolarHBondContact CB-O 3.41Å; L265-E267 PolarHBondContact O-N 3.14Å; L265-L269 HydrophobicContact CD1-CD1 4.02Å; L265-L269 HydrophobicContact CD1-CG 3.92Å; L265-L269 HydrophobicContact CD2-CD1 3.75Å; L265-L269 HydrophobicContact CD2-CD2 4.47Å; L265-L269 HydrophobicContact CD2-CG 3.98Å
266P96.1Very high97.5Very high122 Ų12263.8 Ų63.879%0.79232%0.319SS*.SBendtrans-65.9-31.4176.527.3-34.1000112
267E96.8Very high97.4Very high150 Ų15067.1 Ų67.170%0.70134%0.336SS*.SBendtrans-142.1150.8174.3-64.5-176.717800109.3L265L265-E267 WeakPolarHBondContact CB-O 3.41Å; L265-E267 PolarHBondContact O-N 3.14Å
268P97.7Very high97.3Very high81 Ų8170.8 Ų70.853%0.52635%0.354SS..  trans-54.7143173.5-25.935.7000112.4V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.2Å; Q261-P268 HydrophobicContact CG-CB 4.04Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
269L98.2Very high97.2Very high60 Ų6075.5 Ų75.531%0.31438%0.377SS..EExtended strand (participates in β ladder)trans-94.5139.2175.6-61.4177.9000110.6T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.37Å; H259-L269 CarbonylContact C-O 3.59Å; H259-L269 VanDerWaalsContact CA-O 3.28Å; H259-L269 WeakPolarHBondContact CA-O 3.46Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.43Å; V260-L269 PolarHBondContact O-N 3.43Å; L265-L269 HydrophobicContact CD1-CD1 4.02Å; L265-L269 HydrophobicContact CD1-CG 3.92Å; L265-L269 HydrophobicContact CD2-CD1 3.75Å; L265-L269 HydrophobicContact CD2-CD2 4.47Å; L265-L269 HydrophobicContact CD2-CG 3.98Å; L269-L271 HydrophobicContact CB-CD1 4.12Å
270T98.4Very high97.1Very high80 Ų8078.4 Ų78.449%0.49139%0.393SS..EExtended strand (participates in β ladder)trans-116119.9169.2-55.90000109.2T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.78Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; H259-T270 PolarHBondContact CE1-OG1 3.41Å; H259-T270 PolarHBondContact ND1-OG1 2.84Å; H259-T270 VanDerWaalsContact ND1-OG1 3.11Å
271L98.1Very high97Very high30 Ų3084.4 Ų84.416%0.15742%0.423CS..EExtended strand (participates in β ladder)trans-115.3147.7-178.7-56.9103.2000111.2V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.86Å; T257-L271 CarbonylContact C-O 3.52Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.36Å; C258-L271 HydrophobicContact CB-CB 4.36Å; C258-L271 PolarHBondContact N-O 3.25Å; C258-L271 PolarHBondContact O-N 3.37Å; V260-L271 HydrophobicContact CG2-CD1 3.74Å; L269-L271 HydrophobicContact CB-CD1 4.12Å
272R96.8Very high96.9Very high142 Ų14282.8 Ų82.854%0.53642%0.418SS..  trans-124.6165.1165.9-67.1-171.3172.3892.2108.7Q254 T257Q254-R272 PolarHBondContact O-NE 2.89Å; T257-R272 HydrophobicContact CG2-CG 3.6Å; T257-R272 VanDerWaalsContact CG2-NE 3.29Å; T257-R272 VanDerWaalsContact CG2-NH2 3.34Å
273W93.8Very high96.8Very high143 Ų14389 Ų8954%0.54245%0.45SS..  trans-720166.517555.4000111.1V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.9Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 3.99Å; H190-W273 VanDerWaalsContact CB-NE1 3.31Å; H190-W273 AromaticContact CG-CE2 3.72Å; H190-W273 AromaticContact CG-CZ2 3.79Å; H190-W273 AromaticContact ND1-CZ2 3.88Å; L200-W273 HydrophobicContact CD2-CB 3.92Å; L200-W273 HydrophobicContact CD2-CG 4.17Å; E253-W273 HydrophobicContact CB-CE3 3.61Å; E253-W273 HydrophobicContact CB-CZ3 4.12Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.87Å; Q254-W273 PolarHBondContact NE2-O 3.49Å

Retrieved 273 of 273 residues in 290.2 ms (Link to these results)

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